Details of the Drug

General Information of Drug (ID: DM5DOEC)

Drug Name

Hydroxyclemastine

Synonyms

AC1O52GA; (2R)-2-[2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl]-1-methylpyrrolidin-1-ium

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski):
0

Molecular Weight

460

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

7

Hydrogen Bond Donor Count

2

Hydrogen Bond Acceptor Count

5

Chemical Identifiers

Formula: C25H30ClNO5
IUPAC Name: (2R)-2-[2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl]-1-methylpyrrolidin-1-ium;(E)-4-hydroxy-4-oxobut-2-enoate
Canonical SMILES: C[C@@](C1=CC=CC=C1)(C2=CC=C(C=C2)Cl)OCC[C@H]3CCC[NH+]3C.C(=C/C(=O)[O-])\\C(=O)O
InChI: InChI=1S/C21H26ClNO.C4H4O4/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2;5-3(6)1-2-4(7)8/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t20-,21-;/m1./s1
InChIKey: PMGQWSIVQFOFOQ-YKVZVUFRSA-N