(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-[[4-(2-quinolylmethyl)piperazin-1-yl]methyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one

ID: ALA4645129

PubChem CID: 156018136

Max Phase: Preclinical

Molecular Formula: C34H47N3O2

Molecular Weight: 529.77

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@]12CC[C@](O)(CN3CCN(Cc4ccc5ccccc5n4)CC3)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12

Standard InChI:  InChI=1S/C34H47N3O2/c1-32-15-16-34(39,21-25(32)8-10-27-28-11-12-31(38)33(28,2)14-13-29(27)32)23-37-19-17-36(18-20-37)22-26-9-7-24-5-3-4-6-30(24)35-26/h3-7,9,25,27-29,39H,8,10-23H2,1-2H3/t25-,27-,28-,29-,32-,33-,34+/m0/s1

Standard InChI Key:  MNMLQTYZQUCJQC-XUZWZYLISA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4645129

   ---

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: 529.77

Molecular Weight (Monoisotopic): 529.3668

AlogP: 5.70

#Rotatable Bonds: 4

Polar Surface Area: 56.67

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 8.15

CX LogP: 5.52

CX LogD: 4.70

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.55

Np Likeness Score: 0.76

References

1. Boutin S, Roy J, Maltais R, Poirier D..  (2020)  Formation of 5α-dihydrotestosterone from 5α-androstane-3α,17β-diol in prostate cancer LAPC-4 cells - Identifying inhibitors of non-classical pathways producing the most potent androgen.,  30  (2): [PMID:31753699] [10.1016/j.bmcl.2019.126783]

Source

Source(1):

• Scientific Literature