Details of the Drug

General Information of Drug (ID: DM7GUDC)

Drug Name

BMS-189323

Synonyms

SCHEMBL8353870; 2,6-Dimethyl-4-[3-[3-[3-[4-(2-methoxyphenyl)piperazino]propyl]ureido]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid dimethyl ester

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

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

591.7

Logarithm of the Partition Coefficient (xlogp)

3.5

Rotatable Bond Count (rotbonds)

12

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C32H41N5O6
IUPAC Name: dimethyl 4-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
Canonical SMILES: CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC(=CC=C2)NC(=O)NCCCN3CCN(CC3)C4=CC=CC=C4OC)C(=O)OC
InChI: InChI=1S/C32H41N5O6/c1-21-27(30(38)42-4)29(28(22(2)34-21)31(39)43-5)23-10-8-11-24(20-23)35-32(40)33-14-9-15-36-16-18-37(19-17-36)25-12-6-7-13-26(25)41-3/h6-8,10-13,20,29,34H,9,14-19H2,1-5H3,(H2,33,35,40)
InChIKey: HSUYTMPXLKOBTD-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Neuropeptide Y receptor type 1 (NPY1R)	TTRK9JT	NPY1R_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Isosteric N-arylpiperazine replacements in a series of dihydropyridine NPY1 receptor antagonists. Bioorg Med Chem Lett. 2004 Dec 20;14(24):5975-8.