ContaminantDB: Ramatroban

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:52:57 UTC

Update Date

2026-04-05 11:38:04 UTC

Accession Number

CHEM019173

Identification

Common Name

Ramatroban

Class

Small Molecule

Description

Ramatroban has been used in trials studying the treatment of Asthma.

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Baynas	Kegg
BAY u-3405	MeSH
3-(4-Fluorophenylsulfonamido)-1,2,3,4-tetrahydro-9-carbazole propanoic acid	MeSH
BAY u 3406	MeSH
BAY u3405	MeSH
BAY u 3405	MeSH
3-[(3R)-3-(4-Fluorobenzenesulfonamido)-2,3,4,9-tetrahydro-1H-carbazol-9-yl]propanoate	Generator
3-[(3R)-3-(4-Fluorobenzenesulphonamido)-2,3,4,9-tetrahydro-1H-carbazol-9-yl]propanoate	Generator
3-[(3R)-3-(4-Fluorobenzenesulphonamido)-2,3,4,9-tetrahydro-1H-carbazol-9-yl]propanoic acid	Generator

Chemical Formula

C₂₁H₂₁FN₂O₄S

Average Molecular Mass

416.470 g/mol

Monoisotopic Mass

416.121 g/mol

CAS Registry Number

116649-85-5

IUPAC Name

3-[(3R)-3-(4-fluorobenzenesulfonamido)-2,3,4,9-tetrahydro-1H-carbazol-9-yl]propanoic acid

Traditional Name

ramatroban

SMILES

[H][C@]1(CCC2=C(C1)C1=CC=CC=C1N2CCC(O)=O)NS(=O)(=O)C1=CC=C(F)C=C1

InChI Identifier

InChI=1S/C21H21FN2O4S/c22-14-5-8-16(9-6-14)29(27,28)23-15-7-10-20-18(13-15)17-3-1-2-4-19(17)24(20)12-11-21(25)26/h1-6,8-9,15,23H,7,10-13H2,(H,25,26)/t15-/m1/s1

InChI Key

LDXDSHIEDAPSSA-OAHLLOKOSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Carbazoles

Direct Parent

Carbazoles

Alternative Parents

Substituents

Carbazole
Benzenesulfonamide
N-alkylindole
3-alkylindole
Benzenesulfonyl group
Indole
Fluorobenzene
Halobenzene
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Substituted pyrrole
Organosulfonic acid amide
Heteroaromatic compound
Aminosulfonyl compound
Pyrrole
Sulfonyl
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Monocarboxylic acid or derivatives
Azacycle
Carboxylic acid
Carboxylic acid derivative
Organonitrogen compound
Organofluoride
Organohalogen compound
Organic nitrogen compound
Carbonyl group
Organooxygen compound
Organosulfur compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
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	0.023 g/L	ALOGPS
logP	2.3	ALOGPS
logP	3.3	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	4.39	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	88.4 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	107.08 m³·mol⁻¹	ChemAxon
Polarizability	42.28 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014m-1069700000-9642c4b046671e74923d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dl-2391000000-4edee49e04a965356968	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-9410000000-5e1428d03a728d217dcf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0102900000-c5827db6738ae1e4e8a3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0aor-1907400000-19cbdcaf79534fc183f4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-4910000000-142c1f9099a9406005dd	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

DB13036

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

Ramatroban

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

123879

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

Ramatroban (CHEM019173)

Structure for CHEM019173: Ramatroban