(7R,7'R,8R,8'R,9S,9'S,10R,10'R,13S,13'S,14S,14'S,17S,17'S)-7,7'-((E)-but-2-ene-1,4-diyl)bis(17-hydroxy-10,13-dimethyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3(2H)-one)

ID: ALA4863066

PubChem CID: 164622599

Max Phase: Preclinical

Molecular Formula: C42H60O4

Molecular Weight: 628.94

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@]12CC[C@H]3[C@@H]([C@H](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/C42H60O4/c1-39-17-13-29(43)23-27(39)21-25(37-31-9-11-35(45)41(31,3)19-15-33(37)39)7-5-6-8-26-22-28-24-30(44)14-18-40(28,2)34-16-20-42(4)32(38(26)34)10-12-36(42)46/h5-6,23-26,31-38,45-46H,7-22H2,1-4H3/b6-5+/t25-,26-,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+/m1/s1

Standard InChI Key:  FKJMMUCCAVJSJW-OKDLJLRWSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4863066

   ---

Molecule Features

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: 628.94

Molecular Weight (Monoisotopic): 628.4492

AlogP: 8.56

#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: 7.37

CX LogD: 7.37

Aromatic Rings: ┄

Heavy Atoms: 46

QED Weighted: 0.31

Np Likeness Score: 1.35

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]

Source

Source(1):

• Scientific Literature