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Compounds
ALA1628034

17-Ethynyl-16-fluoro-11-methoxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

ID: ALA1628034

Chembl Id: CHEMBL1628034

PubChem CID: 9997608

Max Phase: Preclinical

Molecular Formula: C21H25FO3

Molecular Weight: 344.43

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: C#C[C@]1(O)[C@@H](F)C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3[C@@H](OC)C[C@@]21C

Standard InChI: InChI=1S/C21H25FO3/c1-4-21(24)18(22)10-16-15-7-5-12-9-13(23)6-8-14(12)19(15)17(25-3)11-20(16,21)2/h1,6,8-9,15-19,23-24H,5,7,10-11H2,2-3H3/t15-,16-,17-,18-,19+,20-,21-/m0/s1

Standard InChI Key: UPCVHECNLOMHQH-YUDLKVPISA-N

Alternative Forms

Parent:

ALA1628034
(8S,9S,11S,13S,14S,16S,17R)-17-ethynyl-16-fluoro-11-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

Associated Targets(Human)

SHBG Tchem Testis-specific androgen-binding protein (320 Activities)

Discover Target: SHBG

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

Associated Targets(non-human)

Esr1 Estrogen receptor (1901 Activities)

Discover Target: Esr1

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

Afp Alpha-fetoglobulin (20 Activities)

Discover Target: Afp

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

Rattus norvegicus (775804 Activities)

Explore this target

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: 344.43	Molecular Weight (Monoisotopic): 344.1788	AlogP: 3.19	#Rotatable Bonds: 1
Polar Surface Area: 49.69	Molecular Species: NEUTRAL	HBA: 3	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 3	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 10.20	CX Basic pKa: ┄	CX LogP: 3.05	CX LogD: 3.05
Aromatic Rings: 1	Heavy Atoms: 25	QED Weighted: 0.77	Np Likeness Score: 1.65

References

1. VanBrocklin HF, Carlson KE, Katzenellenbogen JA, Welch MJ.. (1993) 16 beta-([18F]fluoro)estrogens: systematic investigation of a new series of fluorine-18-labeled estrogens as potential imaging agents for estrogen-receptor-positive breast tumors., 36 (11): [PMID:7684451] [10.1021/jm00063a012]

Source

Source(1):

Scientific Literature