AS0

4-[(11BETA,17BETA)-17-METHOXY-17-(METHOXYMETHYL)-3-OXOESTRA-4,9-DIEN-11-YL]BENZALDEHYDE OXIME

Created:	2007-02-14
Last modified:	2011-06-04

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3 entries where AS0 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	68
Chiral Atom Count	5
Bond Count	72
Aromatic Bond Count	12

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Chemical Component Summary
Name	4-[(11BETA,17BETA)-17-METHOXY-17-(METHOXYMETHYL)-3-OXOESTRA-4,9-DIEN-11-YL]BENZALDEHYDE OXIME
Systematic Name (OpenEye OEToolkits)	(8S,11R,13S,14S,17S)-11-[4-[(E)-hydroxyiminomethyl]phenyl]-17-methoxy-17-(methoxymethyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
Formula	C₂₈ H₃₅ N O₄
Molecular Weight	449.582
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C5C=C4C(=C3C(c1ccc(\C=N\O)cc1)CC2(C(CCC2(OC)COC)C3CC4)C)CC5
SMILES	CACTVS	3.341	COC[C]1(CC[CH]2[CH]3CCC4=CC(=O)CCC4=C3[CH](C[C]12C)c5ccc(cc5)C=NO)OC
SMILES	OpenEye OEToolkits	1.5.0	CC12CC(C3=C4CCC(=O)C=C4CCC3C1CCC2(COC)OC)c5ccc(cc5)C=NO
Canonical SMILES	CACTVS	3.341	COC[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](C[C@]12C)c5ccc(cc5)\C=N\O)OC
Canonical SMILES	OpenEye OEToolkits	1.5.0	C[C@]12C[C@@H](C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(COC)OC)c5ccc(cc5)\C=N\O
InChI	InChI	1.03	InChI=1S/C28H35NO4/c1-27-15-24(19-6-4-18(5-7-19)16-29-31)26-22-11-9-21(30)14-20(22)8-10-23(26)25(27)12-13-28(27,33-3)17-32-2/h4-7,14,16,23-25,31H,8-13,15,17H2,1-3H3/b29-16+/t23-,24+,25-,27-,28+/m0/s1
InChIKey	InChI	1.03	GJMNAFGEUJBOCE-MEQIQULJSA-N

Drug Info: DrugBank

DrugBank ID	DB06680
Name	Asoprisnil
Groups	investigational
Description	Asoprisnil (J867) is a selective progesterone receptor modulator. It can be used to treat progesterone sensitive myomata.
Synonyms	Asoprisnil
Indication	Investigated for use/treatment in uterine fibroids.
Categories	Amines Estranes Fused-Ring Compounds Hydroxylamines Steroids
CAS number	199396-76-4

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Progesterone receptor	MTELKAKGPRAPHVAGGPPSPEVGSPLLCRPAAGPFPGSQTSDTLPEVSA...	unknown	modulator

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682