Details of the Drug

General Information of Drug (ID: DMVBGIT)

Drug Name

BMS-180448

Synonyms

C20H18ClN5O2; BMS 180448; CHEMBL11802; 144264-47-1; BMS-180448; trans-N-(4-Chlorophenyl)-N'-cyano-N''-(6-cyano-3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-1-benzopyran-4-yl)guanidine; Guanidine, N-(4-chlorophenyl)-N'-cyano-N''-(6-cyano-3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-1-benzopyran-4-yl)-, trans-; Bms 180426; AC1L3TUP; DTXSID90162661; BDBM50409908; BMS-180426; LS-173206; 1-(4-chlorophenyl)-3-cyano-2-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]guanidine

Indication

Disease Entry	ICD 11	Status	REF
Angina pectoris	BA40	Discontinued in Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

395.8

Logarithm of the Partition Coefficient (xlogp)

3.4

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C20H18ClN5O2
IUPAC Name: 1-(4-chlorophenyl)-3-cyano-2-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]guanidine
Canonical SMILES: CC1([C@H]([C@@H](C2=C(O1)C=CC(=C2)C#N)N=C(NC#N)NC3=CC=C(C=C3)Cl)O)C
InChI: InChI=1S/C20H18ClN5O2/c1-20(2)18(27)17(15-9-12(10-22)3-8-16(15)28-20)26-19(24-11-23)25-14-6-4-13(21)5-7-14/h3-9,17-18,27H,1-2H3,(H2,24,25,26)/t17-,18+/m1/s1
InChIKey: VLICJSLDCJXZBG-MSOLQXFVSA-N

Cross-matching ID

PubChem CID: 60880
CAS Number: 144301-94-0
TTD ID: D08WCU

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Potassium channel unspecific (KC)	TT1VOHK	NOUNIPROTAC	Agonist	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction 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 800004365)
2	The novel cardioprotective agent BMS-180448 activates a potassium conductance in cardiac and vascular smooth muscle. Naunyn Schmiedebergs Arch Pharmacol. 1996 Oct;354(4):444-51.