Details of the Drug

General Information of Drug (ID: DMXH3A2)

Drug Name

Benafentrine dimaleate

Synonyms

AH-21-132; Benafentrine dimaleate; Cis-6-(4-Acetamidophenyl)-8,9-dimethoxy-2-methyl-1,2,3,4,4a,10b-hexahydrobenzo[c][1,6]naphthyridine bis(hydrogenmaleate); Cis-4'-(1,2,3,4,4a,10b-Hexahydro-8,9-dimethoxy-2-methylbenzo[c][1,6]naphthyridin-6-yl)acetanilide bis(hydrogenmaleate); Cis-N-[4-(1,2,3,4,4a,10b-Hexahydro-8,9-dimethoxy-2-methylbenzo[c][1,6]naphthyridin-6-yl)phenyl]acetamide (Z)-2-butenedioate (1:2)

Indication

Disease Entry	ICD 11	Status	REF
Sepsis	1G40-1G41	Terminated	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski):
2

Molecular Weight

625.6

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

8

Hydrogen Bond Donor Count

5

Hydrogen Bond Acceptor Count

13

Chemical Identifiers

Formula: C31H35N3O11
IUPAC Name: N-[4-[(4aR,10bS)-8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]phenyl]acetamide;(E)-but-2-enedioic acid
Canonical SMILES: CC(=O)NC1=CC=C(C=C1)C2=N[C@H]3[C@@H](C4=CC(=C(C=C24)OC)OC)CN(CC3)C.C(=C/C(=O)O)\\C(=O)O.C(=C/C(=O)O)\\C(=O)O
InChI: InChI=1S/C23H27N3O3.2C4H4O4/c1-14(27)24-16-7-5-15(6-8-16)23-18-12-22(29-4)21(28-3)11-17(18)19-13-26(2)10-9-20(19)25-23;2*5-3(6)1-2-4(7)8/h5-8,11-12,19-20H,9-10,13H2,1-4H3,(H,24,27);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+/t19-,20-;;/m1../s1
InChIKey: BWJFLHODOYZAML-GODXOYSCSA-N

Cross-matching ID

PubChem CID: 6438805
CAS Number: 76166-55-7
TTD ID: D0N6OE

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Phosphodiesterase 3 (PDE3)	TTZCG4L	NOUNIPROTAC	Modulator	[2]

Molecular Interaction Atlas (MIA)

MIA Detail

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 800000110)
2	Studies on anti-allergic action of AH 21-132, a novel isozyme-selective phosphodiesterase inhibitor in airways. Jpn J Pharmacol. 1995 Feb;67(2):149-56.