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

ID: ALA4871524

PubChem CID: 164620731

Max Phase: Preclinical

Molecular Formula: C44H56O4

Molecular Weight: 648.93

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@]12CCC(=O)C=C1C[C@@H](/C=C/C=C/C=C/[C@@H]1CC3=CC(=O)CC[C@]3(C)[C@H]3CC[C@]4(C)C(=O)CC[C@H]4[C@H]13)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12

Standard InChI: InChI=1S/C44H56O4/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/h5-10,25-28,33-36,39-40H,11-24H2,1-4H3/b6-5+,9-7+,10-8+/t27-,28-,33+,34+,35+,36+,39+,40+,41+,42+,43+,44+/m1/s1

Standard InChI Key: WQQGJRXOPNCMAT-WZLZEIGXSA-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: 648.93	Molecular Weight (Monoisotopic): 648.4179	AlogP: 9.31	#Rotatable Bonds: 4
Polar Surface Area: 68.28	Molecular Species: NEUTRAL	HBA: 4	HBD: ┄
#RO5 Violations: 2	HBA (Lipinski): 4	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): 2
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: 8.66	CX LogD: 8.66
Aromatic Rings: ┄	Heavy Atoms: 48	QED Weighted: 0.29	Np Likeness Score: 1.20

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(4-androsten-3,17-dione-7alpha-yl)hexatriene

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source