Details of the Drug

General Information of Drug (ID: DM7S63O)

Drug Name

SB 227122

Synonyms

CHEMBL64322; SCHEMBL3031616; AYXBAIULRDEVAS-UHFFFAOYSA-N; N,N-dimethyl-N-(4-((2-(4-methylphenyl)-6,7-dihydro-5H-benzocyclohepten-8-yl)carbonyl)aminobenzyl)-N-(4-tetrahydropyranyl)ammonium iodide; N,N-dimethyl-N-(4-((2-(4-methylphenyl)-6,7-dihydro-5 H-benzocyclohepten-8-yl)carbonyl)aminobenzyl)-N-(4-tetrahydropyranyl)ammonium iodide

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):
1

Molecular Weight

622.6

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

6

Hydrogen Bond Donor Count

1

Hydrogen Bond Acceptor Count

3

Chemical Identifiers

Formula: C33H39IN2O2
IUPAC Name: dimethyl-[[4-[[3-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene-6-carbonyl]amino]phenyl]methyl]-(oxan-4-yl)azanium;iodide
Canonical SMILES: CC1=CC=C(C=C1)C2=CC3=C(CCCC(=C3)C(=O)NC4=CC=C(C=C4)C[N+](C)(C)C5CCOCC5)C=C2.[I-]
InChI: InChI=1S/C33H38N2O2.HI/c1-24-7-11-27(12-8-24)28-14-13-26-5-4-6-29(22-30(26)21-28)33(36)34-31-15-9-25(10-16-31)23-35(2,3)32-17-19-37-20-18-32;/h7-16,21-22,32H,4-6,17-20,23H2,1-3H3;1H
InChIKey: AYXBAIULRDEVAS-UHFFFAOYSA-N