Details of the Drug

General Information of Drug (ID: DM3OUWC)

Drug Name
Domitroban
Synonyms
S-145; UNII-742F5K270Q; 5,7-(3-Phenylsulfonylamino(221)bicyclohept-2-yl)heptenoic acid; Calcium 5,7-(3-phenylsulfonylaminobicyclo(221)hept-2-yl)-5-heptenoate hydrate; 742F5K270Q; 112966-96-8; S-1452; (+)-S-145; (+)-(Z)-7-((1R,2S,3S,4S)-3-Benzenesulfonamido-2-norbornyl)-5-heptenoic acid; 5-Heptenoic acid, 7-(3-((phenylsulfonyl)amino)bicyclo(221)hept-2-yl)-, (1R-(1alpha,2alpha(Z),3beta,4alpha))-; Domitroban [INN]; 5-Heptenoic acid, 7-((1R,2S,3S,4S)-3-((phenylsulfonyl)amino)bicyclo(221)hept-2-yl)-,; Amboxan; Anboxan; [3H]S-145
Indication
Disease Entry ICD 11 Status REF
Thrombosis DB61-GB90 Discontinued in Preregistration [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 377.5
Logarithm of the Partition Coefficient (xlogp) 3.6
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C20H27NO4S
IUPAC Name
(Z)-7-[(1R,2S,3S,4S)-3-(benzenesulfonamido)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
Canonical SMILES
C1C[C@H]2C[C@@H]1[C@@H]([C@H]2NS(=O)(=O)C3=CC=CC=C3)C/C=C\\CCCC(=O)O
InChI
InChI=1S/C20H27NO4S/c22-19(23)11-7-2-1-6-10-18-15-12-13-16(14-15)20(18)21-26(24,25)17-8-4-3-5-9-17/h1,3-6,8-9,15-16,18,20-21H,2,7,10-14H2,(H,22,23)/b6-1-/t15-,16+,18+,20+/m1/s1
InChIKey
PWTCIBWRMQFJBC-ZEMKZVSASA-N
Cross-matching ID
PubChem CID
5312138
ChEBI ID
CHEMBL135586
CAS Number
112966-96-8
TTD ID
D01HRR
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Thromboxane A2 receptor (TBXA2R) TT2O84V TA2R_HUMAN Antagonist [2]
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Molecular Expression Atlas of This Drug

The Studied Disease Thrombosis
ICD Disease Classification DB61-GB90
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
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: 1979).
2 The effect of a novel thromboxane A2 (TXA2) receptor antagonist (S-1452) on the antigen-induced bronchoconstriction and airway hyperresponsiveness in guinea pigs. Prostaglandins Leukot Essent Fatty Acids. 1993 May;48(5):343-9.