ContaminantDB: Acetildenafil

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 13:49:22 UTC

Update Date

2016-11-09 01:23:26 UTC

Accession Number

CHEM045926

Identification

Common Name

Acetildenafil

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
NCX 911	HMDB
Revatio	HMDB
Homosildenafil	HMDB
Sildenafil lactate	HMDB
1-((3-(6,7-Dihydro-1-methyl-7-oxo-3-propyl-1H-pyrazolo(4,3-D)pyrimidin-5-yl)-4-ethoxyphenyl)sulfonyl)-4-methylpiperazine citrate	HMDB
NCX-911	HMDB
Nitrate, sildenafil	HMDB
Sildenafil nitrate	HMDB
Viagra	HMDB
Lactate, sildenafil	HMDB
Sildenafil, desmethyl	HMDB
Hydroxyhomosildenafil	HMDB
Sildenafil citrate	HMDB
Desmethyl sildenafil	HMDB
Desmethylsildenafil	HMDB
Sildenafil	HMDB
Citrate, sildenafil	HMDB

Chemical Formula

C₂₅H₃₄N₆O₃

Average Molecular Mass

466.586 g/mol

Monoisotopic Mass

466.269 g/mol

CAS Registry Number

831217-01-7

IUPAC Name

5-{2-ethoxy-5-[2-(4-ethylpiperazin-1-yl)acetyl]phenyl}-1-methyl-3-propyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one

Traditional Name

acetildenafil

SMILES

CCCC1=NN(C)C2=C1N=C(NC2=O)C1=C(OCC)C=CC(=C1)C(=O)CN1CCN(CC)CC1

InChI Identifier

InChI=1S/C25H34N6O3/c1-5-8-19-22-23(29(4)28-19)25(33)27-24(26-22)18-15-17(9-10-21(18)34-7-3)20(32)16-31-13-11-30(6-2)12-14-31/h9-10,15H,5-8,11-14,16H2,1-4H3,(H,26,27,33)

InChI Key

RRBRQNALHKQCAI-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Pyrazolopyrimidine
Phenoxy compound
Benzoyl
Phenol ether
Aryl alkyl ketone
Alkyl aryl ether
Pyrimidone
N-alkylpiperazine
Monocyclic benzene moiety
1,4-diazinane
Piperazine
Pyrimidine
Benzenoid
Vinylogous amide
Heteroaromatic compound
Azole
Alpha-aminoketone
Pyrazole
Tertiary amine
Tertiary aliphatic amine
Ether
Organoheterocyclic compound
Azacycle
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic nitrogen compound
Organic oxide
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.21 g/L	ALOGPS
logP	2.82	ALOGPS
logP	1.68	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	7.74	ChemAxon
pKa (Strongest Basic)	6.98	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	92.06 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	146.5 m³·mol⁻¹	ChemAxon
Polarizability	51.14 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0imr-5826900000-109931e00c308f400186	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0100900000-39700f00e264a24444d5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00vr-2505900000-a0f1a37fd767307aef7c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-020s-9584500000-2560a338a6547bdccb72	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0001900000-86f6f37fb1a7346945b8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03y0-0401900000-e68baee78a5506ddc42e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-08fr-6839600000-6d7097d4b5cd4c4a2fa3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0000900000-cadf59830618bcef17fd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0000900000-995a352d4bf666b326eb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-4914700000-9a9d497fca87d27dd783	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0000900000-eaf389dd6f8e2bd81e38	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00kr-0002900000-c6b9d3db4bd21c3ab6ef	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0abi-1235900000-104afbb0980a2d91ac4a	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

HMDB0247908

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

Acetildenafil

Chemspider ID

23976138

ChEBI ID

Not Available

PubChem Compound ID

29918992

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26.

Acetildenafil (CHEM045926)

Structure for CHEM045926: Acetildenafil