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

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.