trans,trans,trans-1,6-bis(17alpha-hydroxy-4-androsten-3-one-7alpha-yl)hexatriene

ID: ALA4864434

PubChem CID: 164620034

Max Phase: Preclinical

Molecular Formula: C44H60O4

Molecular Weight: 652.96

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: C[C@]12CC[C@H]3[C@@H]([C@H](/C=C/C=C/C=C/[C@@H]4CC5=CC(=O)CC[C@]5(C)[C@H]5CC[C@]6(C)[C@H](O)CC[C@H]6[C@H]45)CC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2O

Standard InChI: InChI=1S/C44H60O4/c1-41-19-15-31(45)25-29(41)23-27(39-33-11-13-37(47)43(33,3)21-17-35(39)41)9-7-5-6-8-10-28-24-30-26-32(46)16-20-42(30,2)36-18-22-44(4)34(40(28)36)12-14-38(44)48/h5-10,25-28,33-40,47-48H,11-24H2,1-4H3/b6-5+,9-7+,10-8+/t27-,28-,33+,34+,35+,36+,37-,38-,39+,40+,41+,42+,43+,44+/m1/s1

Standard InChI Key: SVEQGDNDPJGVIX-QSCRMDBISA-N

Molfile:

 
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M  END

Associated Targets(Human)

LNCaP (8286 Activities)

Explore this target

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

PC-3 (62116 Activities)

Explore this target

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

DU-145 (51482 Activities)

Explore this target

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

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

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 652.96	Molecular Weight (Monoisotopic): 652.4492	AlogP: 8.89	#Rotatable Bonds: 4
Polar Surface Area: 74.60	Molecular Species: NEUTRAL	HBA: 4	HBD: 2
#RO5 Violations: 2	HBA (Lipinski): 4	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 2
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: 7.53	CX LogD: 7.53
Aromatic Rings: ┄	Heavy Atoms: 48	QED Weighted: 0.30	Np Likeness Score: 1.38

References

1. Paquin A, Oufqir Y, Sevrioukova IF, Reyes-Moreno C, Bérubé G.. (2021) Innovative C₂-symmetric testosterone and androstenedione dimers: Design, synthesis, biological evaluation on prostate cancer cell lines and binding study to recombinant CYP3A4., 220 [PMID:33933755] [10.1016/j.ejmech.2021.113496]

trans,trans,trans-1,6-bis(17alpha-hydroxy-4-androsten-3-one-7alpha-yl)hexatriene

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source