JavaScript seems to be disabled in your browser. For the best experience on our site, be sure to turn on Javascript in your browser.

྾

Home
Compounds
ALA210075

(4aR,4bS,6aS,6bS,9aR,10aS,10bR)-8-(S)-furan-2-yl-6b-(2-hydroxy-acetyl)-6a-methyl-3,4,4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-tetradecahydro-7,9-dioxa-pentaleno[2,1-a]phenanthren-2-one

ID: ALA210075

Chembl Id: CHEMBL210075

Cas Number: 160388-36-3

PubChem CID: 10025483

Max Phase: Preclinical

Molecular Formula: C25H30O6

Molecular Weight: 426.51

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1C[C@H]1O[C@H](c3ccco3)O[C@]12C(=O)CO

Standard InChI: InChI=1S/C25H30O6/c1-24-9-8-17-16-7-5-15(27)11-14(16)4-6-18(17)19(24)12-22-25(24,21(28)13-26)31-23(30-22)20-3-2-10-29-20/h2-3,10-11,16-19,22-23,26H,4-9,12-13H2,1H3/t16-,17+,18+,19-,22+,23-,24-,25+/m0/s1

Standard InChI Key: PMXJDMUVTFCSPF-SHSWWMDPSA-N

Alternative Forms

Parent:

ALA210075
(6aR,8aS,8bS,10S,11aR)-10-(furan-2-yl)-8b-(2-hydroxyacetyl)-8a-methyl-5,6,6a,6b,7,8,8a,8b,11a,12,12a,12b-dodecahydro-1H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-4(2H)-one

Associated Targets(Human)

PGR Tclin Progesterone receptor (8562 Activities)

Discover Target: PGR

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

Associated Targets(non-human)

Pgr Progesterone receptor (248 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: 426.51	Molecular Weight (Monoisotopic): 426.2042	AlogP: 3.75	#Rotatable Bonds: 3
Polar Surface Area: 85.97	Molecular Species: NEUTRAL	HBA: 6	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 6	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 13.78	CX Basic pKa: ┄	CX LogP: 3.43	CX LogD: 3.43
Aromatic Rings: 1	Heavy Atoms: 31	QED Weighted: 0.79	Np Likeness Score: 1.79

References

1. Zhou D, Carlson KE, Katzenellenbogen JA, Welch MJ.. (2006) Bromine- and iodine-substituted 16alpha,17alpha-dioxolane progestins for breast tumor imaging and radiotherapy: synthesis and receptor binding affinity., 49 (15): [PMID:16854080] [10.1021/jm060348q]

Source

Source(1):

Scientific Literature