STOCK1N-45781

(Difference between revisions)

Current revision

STOCK1N-45781
Systematic (IUPAC) name
N-[(7S)-1,2,3-trimethoxy-9-oxo-10-(phenylmethylamino)-6,7-dihydro-5H-benzo[d]heptalen-7-yl]acetamide
Identifiers
CAS number	?
ATC code	?
PubChem	84072
ChemSpider	75849
Chemical data
Formula	C₂₈H₃₀N₂O₅
Mol. mass	474.5482
SMILES	eMolecules & PubChem
Pharmacokinetic data
Bioavailability	?
Metabolism	?
Half life	?
Excretion	?
Therapeutic considerations
Pregnancy cat.	?
Legal status
Routes	?

*Molecular Weight

474.5482

*Molecular Formula

C₂₈H₃₀N₂O₅

*IUPAC NAME

N-[(7S)-1,2,3-trimethoxy-9-oxo-10-(phenylmethylamino)-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)NCC4=CC=CC=C4)OC)OC)OC

*Isomeric Smiles

CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)NCC4=CC=CC=C4)OC)OC)OC

*XLogP

3.4

*Topological Polar Surface Area

85.9

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

mouse LD50 intraperitoneal 25mg/kg (25mg/kg) Journal of Medicinal Chemistry. Vol. 24, Pg. 636, 1981.

@@ Line 8: / Line 8: @@
 | PubChem           = 84072
 | DrugBank          =
-| ChemSpiderID      =
+| ChemSpiderID      = 75849
 | chemical_formula  =C<sub>2</sub><sub>8</sub>H<sub>3</sub><sub>0</sub>N<sub>2</sub>O<sub>5</sub>
 | molecular_weight  = 474.5482
@@ Line 54: / Line 54: @@
 .9
+==Toxicity==
+Organism  	Test Type  	Route  	Reported Dose (Normalized Dose)  	Effect  	Source
+mouse 	LD50 	intraperitoneal 	25mg/kg (25mg/kg) 	  	Journal of Medicinal Chemistry. Vol. 24, Pg. 636, 1981.
 ==External Links==
@@ Line 60: / Line 66: @@
 [http://crdd.osdd.net/raghava/biadb/detail.php?id=2117 Link to BIAdb Database]
+[[Category:BIAdb_old]]