Details of the Drug

General Information of Drug (ID: DMTF9YV)

Drug Name
AE-0047
Synonyms Calbren; Vatanidipine; Watanidipine hydrochloride; GJ-0956; (R)-(-)-AE 0047; (S)-(+)-AE 0047
Indication
Disease Entry ICD 11 Status REF
Hypertension BA00-BA04 Discontinued in Preregistration [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 686.8
Logarithm of the Partition Coefficient (xlogp) 7.6
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C41H42N4O6
IUPAC Name
[5-[2-[4-(4-benzhydrylpiperazin-1-ium-1-yl)phenyl]ethoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridin-3-ylidene]-methoxymethanolate
Canonical SMILES
CC1=C(C(C(=C([O-])OC)C(=N1)C)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OCCC3=CC=C(C=C3)[NH+]4CCN(CC4)C(C5=CC=CC=C5)C6=CC=CC=C6
InChI
InChI=1S/C41H42N4O6/c1-28-36(40(46)50-3)38(33-15-10-16-35(27-33)45(48)49)37(29(2)42-28)41(47)51-26-21-30-17-19-34(20-18-30)43-22-24-44(25-23-43)39(31-11-6-4-7-12-31)32-13-8-5-9-14-32/h4-20,27,38-39,46H,21-26H2,1-3H3
InChIKey
VPQACPHDDSSGPL-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
101588922
TTD ID
D07EGW

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Calcium channel unspecific (CaC) TT5HONZ NOUNIPROTAC Modulator [2]
Molecular Interaction Atlas (MIA) 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 800001931)
2 AE0047-mediated calcium channel blocking in vascular smooth muscles. Gen Pharmacol. 1997 Sep;29(3):337-43.