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Compounds
ALA319896

(8S,11R,13S,14S,17S)-11-(4-Dimethylamino-phenyl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-cyclopenta[a]phenanthren-3-one; compound with 5-(3-chloro-phenyl)-9-fluoro-2,2,4-trimethyl-2,5-dihydro-1H-6-oxa-1-aza-chrysene

ID: ALA319896

Chembl Id: CHEMBL319896

PubChem CID: 44327059

Max Phase: Preclinical

Molecular Formula: C54H56ClFN2O3

Molecular Weight: 835.50

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C.CC1=CC(C)(C)Nc2ccc3c(c21)C(c1cccc(Cl)c1)Oc1ccc(F)cc1-3

Standard InChI: InChI=1S/C29H35NO2.C25H21ClFNO/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4;1-14-13-25(2,3)28-20-9-8-18-19-12-17(27)7-10-21(19)29-24(23(18)22(14)20)15-5-4-6-16(26)11-15/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3;4-13,24,28H,1-3H3/t24-,25+,26-,28-,29-;/m0./s1

Standard InChI Key: MOVYDGTUCUDIND-MACGHSCUSA-N

Alternative Forms

Parent:

ALA319896
5-(3-chlorophenyl)-9-fluoro-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinoline;(8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

Associated Targets(non-human)

Pgr Progesterone receptor (36 Activities)

Discover Target: Pgr

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Molecule Features

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 835.50	Molecular Weight (Monoisotopic): 834.3963	AlogP: ┄	#Rotatable Bonds: ┄
Polar Surface Area: ┄	Molecular Species: ┄	HBA: ┄	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): ┄	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: ┄	CX LogD: ┄
Aromatic Rings: ┄	Heavy Atoms: ┄	QED Weighted: ┄	Np Likeness Score: ┄

References

1. Edwards JP, Zhi L, Pooley CL, Tegley CM, West SJ, Wang MW, Gottardis MM, Pathirana C, Schrader WT, Jones TK.. (1998) Preparation, resolution, and biological evaluation of 5-aryl-1, 2-dihydro-5H-chromeno[3,4-f]quinolines: potent, orally active, nonsteroidal progesterone receptor agonists., 41 (15): [PMID:9667968] [10.1021/jm980190c]

Source

Source(1):

Scientific Literature