Details of the Drug

General Information of Drug (ID: DMRQFIE)

Drug Name

ANQ-9040

Synonyms

3alpha-Acetoxy-3beta-(hexahydroazepinomethyl)-17a,17a-dimethyl-17-homo-17a-azonia-5alpha-androstane benzenesulfonate

Indication

Disease Entry	ICD 11	Status	REF
Paralysis	8B60	Discontinued in Phase 1	[1]
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Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski):
1

Molecular Weight

630.9

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

4

Hydrogen Bond Donor Count

0

Hydrogen Bond Acceptor Count

6

Chemical Identifiers

Formula: C36H58N2O5S
IUPAC Name: [(4aS,4bR,6aS,8R,10aS,10bS,12aS)-8-(azepan-1-ylmethyl)-1,1,10a,12a-tetramethyl-2,3,4,4a,4b,5,6,6a,7,9,10,10b,11,12-tetradecahydronaphtho[2,1-f]quinolin-1-ium-8-yl] acetate;benzenesulfonate
Canonical SMILES: CC(=O)O[C@@]1(CC[C@]2([C@H](C1)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC[N+]4(C)C)C)C)CN5CCCCCC5.C1=CC=C(C=C1)S(=O)(=O)[O-]
InChI: InChI=1S/C30H53N2O2.C6H6O3S/c1-23(33)34-30(22-31-18-8-6-7-9-19-31)17-16-28(2)24(21-30)12-13-25-26(28)14-15-29(3)27(25)11-10-20-32(29,4)5;7-10(8,9)6-4-2-1-3-5-6/h24-27H,6-22H2,1-5H3;1-5H,(H,7,8,9)/q+1;/p-1/t24-,25+,26-,27-,28-,29-,30+;/m0./s1
InChIKey: MUVZCNJMKMCHMD-IBSDALFFSA-M

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Nicotinic acetylcholine receptor (nAChR)	TTJSZTB	NOUNIPROTAC	Modulator	[2]

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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 800003547)
2	Patent US20030087306 A1.