Details of the Drug

General Information of Drug (ID: DMF05DL)

Drug Name
CGS-22652
Synonyms
Cgs 22652; CGS-22652; CHEMBL65414; (+-)-gamma-(4-(((4-Chlorophenyl)sulfonyl)amino)butyl)-3-pyridineheptanoic acid; (R,S)-8-((4-Chlorophenylsulfonyl)amino)-4-(3-(3-pyridinyl)propyl)octanoic acid; 3-Pyridineheptanoic acid, gamma-(4-(((4-chlorophenyl)sulfonyl)amino)butyl)-, (+-)-; C22H29ClN2O4S; AC1L2ZNZ; 8-CSAPOA; SCHEMBL9710116; 8-(4-Chloro-benzenesulfonylamino)-4-(3-pyridin-3-yl-propyl)-octanoic acid; ISMHAZMNDUAHLK-UHFFFAOYSA-N; BDBM50003776; 134235-78-2; LS-131625; L004635
Indication
Disease Entry ICD 11 Status REF
Angina pectoris BA40 Discontinued in Phase 1 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 453
Logarithm of the Partition Coefficient (xlogp) 4.9
Rotatable Bond Count (rotbonds) 14
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C22H29ClN2O4S
IUPAC Name
8-[(4-chlorophenyl)sulfonylamino]-4-(3-pyridin-3-ylpropyl)octanoic acid
Canonical SMILES
C1=CC(=CN=C1)CCCC(CCCCNS(=O)(=O)C2=CC=C(C=C2)Cl)CCC(=O)O
InChI
InChI=1S/C22H29ClN2O4S/c23-20-10-12-21(13-11-20)30(28,29)25-16-2-1-5-18(9-14-22(26)27)6-3-7-19-8-4-15-24-17-19/h4,8,10-13,15,17-18,25H,1-3,5-7,9,14,16H2,(H,26,27)
InChIKey
ISMHAZMNDUAHLK-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
131717
ChEBI ID
CHEMBL65414
CAS Number
134235-78-2
TTD ID
D0H5PG
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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 Modulator [2]
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Molecular Expression Atlas of This Drug

The Studied Disease Angina pectoris
ICD Disease Classification BA40
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 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800001983)
2 Blood pressure effects of thromboxane A2 blockade in spontaneously hypertensive rats. Clin Exp Pharmacol Physiol. 1993 Nov;20(11):679-87.