Details of the Drug

General Information of Drug (ID: DMB8UQ3)

Drug Name

Ramatroban

Synonyms

116649-85-5; Baynas; BAY u3405; Bay u-3405; Bay u 3406; Bay-u-3405; Bay u 3405; BAY-u 3405; UNII-P1ALI72U6C; C21H21FN2O4S; 3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid; P1ALI72U6C; 3-(4-Fluorophenylsulfonamido)-1,2,3,4-tetrahydro-9-carbazole propanoic acid; CHEMBL361812; (+)-(3R)-3-(p-Fluorobenzenesulfonamido)-1,2,3,4-tetrahydrocarbazole-9-propionic acid; NCGC00167519-01; EN-137774; DSSTox_RID_81819; Baynas (TN); Ramatroban (JAN/INN); [3H]ramatroban

Indication

Disease Entry	ICD 11	Status	REF
Perennial allergic rhinitis	CA08.03	Phase 2/3	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

416.5

Logarithm of the Partition Coefficient (xlogp)

2.9

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C21H21FN2O4S
IUPAC Name: 3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid
Canonical SMILES: C1CC2=C(C[C@@H]1NS(=O)(=O)C3=CC=C(C=C3)F)C4=CC=CC=C4N2CCC(=O)O
InChI: 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
InChIKey: LDXDSHIEDAPSSA-OAHLLOKOSA-N

Cross-matching ID

PubChem CID: 123879
ChEBI ID: CHEBI:32087
CAS Number: 116649-85-5
DrugBank ID: DB13036
TTD ID: D0GC5H

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Prostaglandin D2 receptor 2 (PTGDR2)	TTQDMX5	PD2R2_HUMAN	Antagonist	[2]
Thromboxane A2 receptor (TBXA2R)	TT2O84V	TA2R_HUMAN	Antagonist	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Perennial allergic rhinitis

ICD Disease Classification

CA08.03

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Prostaglandin D2 receptor 2 (PTGDR2)	DTT	PTGDR2	6.11E-02	-0.15	-0.25
Thromboxane A2 receptor (TBXA2R)	DTT	TBXA2R	2.78E-04	-0.11	-0.31

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 1911).
2	CRTH2-specific binding characteristics of [3H]ramatroban and its effects on PGD2-, 15-deoxy-Delta12, 14-PGJ2- and indomethacin-induced agonist resp... Eur J Pharmacol. 2005 Nov 7;524(1-3):30-7.
3	Participation in cysteinyl leukotrienes and thromboxane A2 in nasal congestion model in Brown Norway rats. Int Immunopharmacol. 2007 Nov;7(11):1483-7.