ContaminantDB: Saralasin

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (2)XML

Record Information

Version

1.0

Creation Date

2016-05-22 05:48:02 UTC

Update Date

2026-05-14 18:23:51 UTC

Accession Number

CHEM019076

Identification

Common Name

Saralasin

Class

Small Molecule

Description

Not Available

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2S)-2-({[(2S)-1-[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-5-carbamimidamido-1-hydroxy-2-{[1-hydroxy-2-(methylamino)ethylidene]amino}pentylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)propanoate	Generator
(Sar(1),ala(8))angii	MeSH
(Sar1,val5,ala8)angiotensin II	MeSH
1 Sar 8 ala angiotensin II	MeSH
1 Sarcosine 8 alanine angiotensin II	MeSH
1-Sar-8-ala angiotensin II	MeSH
1-Sarcosine-8-alanine angiotensin II	MeSH
Angiotensin II, 1-sar-8-ala	MeSH
Angiotensin II, 1-sarcosine-8-alanine	MeSH
Anhydrous saralasin acetate	MeSH
Hydrated saralasin acetate	MeSH
Sar-arg-val-tyr-val-his-pro-ala	MeSH
Saralasin	MeSH
Saralasin acetate	MeSH
Saralasin acetate, anhydrous	MeSH
Saralasin acetate, hydrated	MeSH

Chemical Formula

C₄₂H₆₅N₁₃O₁₀

Average Molecular Mass

912.063 g/mol

Monoisotopic Mass

911.498 g/mol

CAS Registry Number

34273-10-4

IUPAC Name

(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-5-[(diaminomethylidene)amino]-2-[2-(methylamino)acetamido]pentanamido]-3-methylbutanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylbutanamido]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]formamido}propanoic acid

Traditional Name

(2S)-2-({[(2S)-1-[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-5-carbamimidamido-1-hydroxy-2-{[1-hydroxy-2-(methylamino)ethylidene]amino}pentylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-3-(3H-imidazol-4-yl)propanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)propanoic acid

SMILES

[H][C@@](C)(N=C(O)[C@]1([H])CCCN1C(=O)[C@]([H])(CC1=CN=CN1)N=C(O)[C@@]([H])(N=C(O)[C@]([H])(CC1=CC=C(O)C=C1)N=C(O)[C@@]([H])(N=C(O)[C@]([H])(CCCNC(N)=N)N=C(O)CNC)C(C)C)C(C)C)C(O)=O

InChI Identifier

InChI=1S/C42H65N13O10/c1-22(2)33(53-35(58)28(50-32(57)20-45-6)9-7-15-47-42(43)44)38(61)51-29(17-25-11-13-27(56)14-12-25)36(59)54-34(23(3)4)39(62)52-30(18-26-19-46-21-48-26)40(63)55-16-8-10-31(55)37(60)49-24(5)41(64)65/h11-14,19,21-24,28-31,33-34,45,56H,7-10,15-18,20H2,1-6H3,(H,46,48)(H,49,60)(H,50,57)(H,51,61)(H,52,62)(H,53,58)(H,54,59)(H,64,65)(H4,43,44,47)/t24-,28-,29-,30-,31-,33-,34-/m0/s1

InChI Key

PFGWGEPQIUAZME-NXSMLHPHSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Tyrosine or derivatives
Phenylalanine or derivatives
Histidine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
N-acyl-l-alpha-amino acid
Proline or derivatives
Valine or derivatives
Alpha-amino acid amide
Alanine or derivatives
N-substituted-alpha-amino acid
Amphetamine or derivatives
Alpha-amino acid or derivatives
Imidazolyl carboxylic acid derivative
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
N-acylpyrrolidine
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Fatty amide
N-acyl-amine
Fatty acyl
Benzenoid
Azole
Imidazole
Heteroaromatic compound
Tertiary carboxylic acid amide
Pyrrolidine
Amino acid or derivatives
Secondary carboxylic acid amide
Amino acid
Carboxamide group
Guanidine
Secondary amine
Carboximidamide
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Carboxylic acid
Secondary aliphatic amine
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Azacycle
Carbonyl group
Amine
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Organopnictogen compound
Organic nitrogen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.059 g/L	ALOGPS
logP	1.01	ALOGPS
logP	0.2	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	2.9	ChemAxon
pKa (Strongest Basic)	11.94	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	375.99 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	248.26 m³·mol⁻¹	ChemAxon
Polarizability	95.33 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9011110020-a70d1ff71339a51b1146	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9021100000-b0f137c5422381a8162a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9010000000-6311dfe697e9e218165a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0j4l-2000110092-c6579b12fcf19790f12d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4r-8101112490-bb4b4aa862a7d6b6d321	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052r-9200100100-b50c82b003f39581086a	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

6324663

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Saralasin (CHEM019076)

Structure for CHEM019076: Saralasin