3-demethylthiocolchicine

(Difference between revisions)

Current revision

3-demethylthiocolchicine
Systematic (IUPAC) name
N-[(7S)-3-hydroxy-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[d]heptalen-7-yl]acetamide
Identifiers
CAS number	?
ATC code	?
PubChem	84076
ChemSpider	75853
Chemical data
Formula	C₂₁H₂₃NO₅S
Mol. mass	401.47602
SMILES	eMolecules & PubChem
Pharmacokinetic data
Bioavailability	?
Metabolism	?
Half life	?
Excretion	?
Therapeutic considerations
Pregnancy cat.	?
Legal status
Routes	?

RN and structure given in first source; RN not in Chemline 10/85

*Molecular Weight

401.47602

*Molecular Formula

C₂₁H₂₃NO₅S

*IUPAC NAME

N-[(7S)-3-hydroxy-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[d]heptalen-7-yl]acetamide

*Canonical Smiles

CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)SC)OC)OC)O

*Isomeric Smiles

CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)SC)OC)OC)O

*XLogP

1.7

*Topological Polar Surface Area

84.9

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source

mouse LD50 intraperitoneal 11300ug/kg (11.3mg/kg) Journal of Medicinal Chemistry. Vol. 28, Pg. 1204, 1985.

@@ Line 8: / Line 8: @@
 | PubChem           = 84076
 | DrugBank          =
-| ChemSpiderID      =
+| ChemSpiderID      = 75853
 | chemical_formula  =C<sub>2</sub><sub>1</sub>H<sub>2</sub><sub>3</sub>NO<sub>5</sub>S
 | molecular_weight  = 401.47602
@@ Line 54: / Line 54: @@
 .9
+==Toxicity==
+Organism  	Test Type  	Route  	Reported Dose (Normalized Dose)  	Effect  	Source
+mouse 	LD50 	intraperitoneal 	11300ug/kg (11.3mg/kg) 	  	Journal of Medicinal Chemistry. Vol. 28, Pg. 1204, 1985.
 ==External Links==
@@ Line 60: / Line 65: @@
 [http://crdd.osdd.net/raghava/biadb/detail.php?id=2119 Link to BIAdb Database]
+[[Category:BIAdb_old]]