Details of the Drug

General Information of Drug (ID: DMVK1GT)

Drug Name

PMID22802221C21

Synonyms

C21; UNII-RC2V4W0EYC; RC2V4W0EYC; 477775-14-7; C-21; AT2R Agonist C21; GTPL6918; ZINC6467610; BDBM50156173; AKOS030231077; SB18730; NCGC00386668-01; M024/C21; M-24; butyl 3-(4-((1

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

475.6

Logarithm of the Partition Coefficient (xlogp)

5.3

Rotatable Bond Count (rotbonds)

11

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C23H29N3O4S2
IUPAC Name: butyl N-[3-[4-(imidazol-1-ylmethyl)phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate
Canonical SMILES: CCCCOC(=O)NS(=O)(=O)C1=C(C=C(S1)CC(C)C)C2=CC=C(C=C2)CN3C=CN=C3
InChI: InChI=1S/C23H29N3O4S2/c1-4-5-12-30-23(27)25-32(28,29)22-21(14-20(31-22)13-17(2)3)19-8-6-18(7-9-19)15-26-11-10-24-16-26/h6-11,14,16-17H,4-5,12-13,15H2,1-3H3,(H,25,27)
InChIKey: XTEOJPUYZWEXFI-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 9804984
CAS Number: 477775-14-7
TTD ID: D0K2EX

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Angiotensin II receptor type-2 (AGTR2)	TTQVOEI	AGTR2_HUMAN	Agonist	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Compound 21 induces vasorelaxation via an endothelium- and angiotensin II type 2 receptor-independent mechanism. Hypertension. 2012 Sep;60(3):722-9.