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
CAS Number
134235-78-2
TTD ID
D0H5PG

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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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.