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]
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
CHEMBL361812
CAS Number
116649-85-5
UNII
P1ALI72U6C
DrugBank ID
DB13036
TTD ID
D0GC5H
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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]
Molecular Interaction Atlas (MIA) 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) 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.