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]
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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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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)

MEA Detail

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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.