Details of the Drug

General Information of Drug (ID: DMNLY9R)

Drug Name

YM-16151-4

Synonyms

YM-151; YM-16151-1; (-)-YM-16151-1

Indication

Disease Entry	ICD 11	Status	REF
Hypertension	BA00-BA04	Phase 1	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

583.6

Logarithm of the Partition Coefficient (xlogp)

3.7

Rotatable Bond Count (rotbonds)

16

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

11

Chemical Identifiers

Formula: C30H37N3O9
IUPAC Name: dimethyl 4-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
Canonical SMILES: CC1=C(C(C(=C(N1)C)C(=O)OC)C2=C(C=CC(=C2)[N+](=O)[O-])OCCCCNCC(COC3=CC=CC=C3)O)C(=O)OC
InChI: InChI=1S/C30H37N3O9/c1-19-26(29(35)39-3)28(27(20(2)32-19)30(36)40-4)24-16-21(33(37)38)12-13-25(24)41-15-9-8-14-31-17-22(34)18-42-23-10-6-5-7-11-23/h5-7,10-13,16,22,28,31-32,34H,8-9,14-15,17-18H2,1-4H3
InChIKey: GQJFGCIETONRNJ-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Adrenergic receptor beta-1 (ADRB1)	TTR6W5O	ADRB1_HUMAN	Modulator	[1]
Calcium channel unspecific (CaC)	TT5HONZ	NOUNIPROTAC	Modulator	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Antianginal effects of YM-16151-4 in various experimental angina models. J Cardiovasc Pharmacol. 1993 May;21(5):701-8.