Details of the Drug

General Information of Drug (ID: DM5SNMQ)

Drug Name

BMS-245782

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)

615.7

Logarithm of the Partition Coefficient (xlogp)

4.2

Rotatable Bond Count (rotbonds)

14

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

10

Chemical Identifiers

Formula: C33H41N7O5
IUPAC Name: dimethyl 4-[3-[[N-cyano-N'-[3-[4-(3-methoxyphenyl)piperazin-1-yl]propyl]carbamimidoyl]amino]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(=NCCCN3CCN(CC3)C4=CC(=CC=C4)OC)NC#N)C(=O)OC
InChI: InChI=1S/C33H41N7O5/c1-22-28(31(41)44-4)30(29(23(2)37-22)32(42)45-5)24-9-6-10-25(19-24)38-33(36-21-34)35-13-8-14-39-15-17-40(18-16-39)26-11-7-12-27(20-26)43-3/h6-7,9-12,19-20,30,37H,8,13-18H2,1-5H3,(H2,35,36,38)
InChIKey: HDRYBCLMRKGHSG-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.