Details of the Drug

General Information of Drug (ID: DM92IK8)

Drug Name

CRYPTADINE B

Synonyms

cryptadine B; CHEMBL240094

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 (mw)

467.7

Logarithm of the Partition Coefficient (xlogp)

3.6

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C30H49N3O
IUPAC Name: 1-[(7S,8aS)-5-[[(2R,6R)-6-[[(7R,8aS)-1,7-dimethyl-3,4,6,7,8,8a-hexahydro-2H-quinolin-5-yl]methyl]piperidin-2-yl]methyl]-7-methyl-3,4,6,7,8,8a-hexahydro-2H-quinolin-1-yl]ethanone
Canonical SMILES: C[C@H]1C[C@H]2C(=C(C1)C[C@H]3CCC[C@@H](N3)CC4=C5CCCN([C@H]5C[C@H](C4)C)C(=O)C)CCCN2C
InChI: InChI=1S/C30H49N3O/c1-20-14-23(27-10-6-12-32(4)29(27)16-20)18-25-8-5-9-26(31-25)19-24-15-21(2)17-30-28(24)11-7-13-33(30)22(3)34/h20-21,25-26,29-31H,5-19H2,1-4H3/t20-,21+,25-,26-,29+,30+/m1/s1
InChIKey: GNBIIUGCLQZEQB-QERBKSRWSA-N