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]
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
PubChem CID
128387
CAS Number
103434-30-6
TTD ID
D0P9KA

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]
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.