BIAdb L-CSLMS 2502
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[http://crdd.osdd.net/raghava/biadb/detail.php?id=2502 Link to BIAdb Database] | [http://crdd.osdd.net/raghava/biadb/detail.php?id=2502 Link to BIAdb Database] | ||
| + | [[Category:BIAdb]] | ||
Current revision
| 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 | |
| Chemical data | |
| Formula | C20H24ClNO7S |
| Mol. mass | 457.92506 |
| SMILES | & |
| Pharmacokinetic data | |
| Bioavailability | ? |
| Metabolism | ? |
| Half life | ? |
| Excretion | ? |
| Therapeutic considerations | |
| Pregnancy cat. |
? |
| Legal status | |
| Routes | ? |
Contents |
[edit] Description
[edit] Source
N/A
[edit] Function
Dopamine D2 antagonist
[edit] General Properties
*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
