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Compounds
ALA1627454

(alfa,16-F-11beta-OCH3-E2)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: ALA1627454

Chembl Id: CHEMBL1627454

Cas Number: 129000-37-9

PubChem CID: 67396

Max Phase: Preclinical

Molecular Formula: C19H25FO3

Molecular Weight: 320.40

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CO[C@H]1C[C@]2(C)[C@@H](O)[C@H](F)C[C@H]2[C@@H]2CCc3cc(O)ccc3[C@H]21

Standard InChI: InChI=1S/C19H25FO3/c1-19-9-16(23-2)17-12-6-4-11(21)7-10(12)3-5-13(17)14(19)8-15(20)18(19)22/h4,6-7,13-18,21-22H,3,5,8-9H2,1-2H3/t13-,14-,15+,16-,17+,18-,19-/m0/s1

Standard InChI Key: HPWNWIGEGOPWMQ-RUOITVIXSA-N

Alternative Forms

Parent:

ALA1627454
(8S,9S,11S,13S,14S,16R,17R)-16-fluoro-11-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[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)

Ar Androgen Receptor (5522 Activities)

Discover Target: Ar

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

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

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: 320.40	Molecular Weight (Monoisotopic): 320.1788	AlogP: 3.18	#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: 10.21	CX Basic pKa: ┄	CX LogP: 2.90	CX LogD: 2.90
Aromatic Rings: 1	Heavy Atoms: 23	QED Weighted: 0.84	Np Likeness Score: 1.96

References

1. Liu A, Carlson KE, Katzenellenbogen JA.. (1992) Synthesis of high affinity fluorine-substituted ligands for the androgen receptor. Potential agents for imaging prostatic cancer by positron emission tomography., 35 (11): [PMID:1597861] [10.1021/jm00089a024]
2. Pomper MG, VanBrocklin H, Thieme AM, Thomas RD, Kiesewetter DO, Carlson KE, Mathias CJ, Welch MJ, Katzenellenbogen JA.. (1990) 11 beta-methoxy-, 11 beta-ethyl- and 17 alpha-ethynyl-substituted 16 alpha-fluoroestradiols: receptor-based imaging agents with enhanced uptake efficiency and selectivity., 33 (12): [PMID:1701833] [10.1021/jm00174a009]

Source

Source(1):

Scientific Literature