BIAdb L-CSLMS 2502

BIAdb L-CSLMS 2502
Systematic (IUPAC) name
(13aS)-12-chloro-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,9-diol; methanesulfonic acid
Identifiers
CAS number	?
ATC code	?
PubChem	6918538
Chemical data
Formula	C₂₀H₂₄ClNO₇S
Mol. mass	457.92506
SMILES	eMolecules & PubChem
Pharmacokinetic data
Bioavailability	?
Metabolism	?
Half life	?
Excretion	?
Therapeutic considerations
Pregnancy cat.	?
Legal status
Routes	?

[edit] Description

N/A

Dopamine D2 antagonist

*Molecular Weight

457.92506

*Exact Mass

457.096201

*Molecular Formula

C₂₀H₂₄ClNO₇S

*IUPAC NAME

(13aS)-12-chloro-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,9-diol; methanesulfonic acid

*Canonical Smiles

COC1=CC(=C2CC3C4=CC(=C(C=C4CCN3CC2=C1O)OC)O)Cl.CS(=O)(=O)O

*Isomeric Smiles

COC1=CC(=C2C[C@H]3C4=CC(=C(C=C4CCN3CC2=C1O)OC)O)Cl.CS(=O)(=O)O

*XLogP

N/A

*Hydrogen bond donor

3

*Hydrogen bond acceptor

8

*Rotational Bond Count

2

*Topological Polar Surface Area

117