ID: ALA4064645

Max Phase: Preclinical

Molecular Formula: C25H34N2O2

Molecular Weight: 394.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@]12CCC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3ccccc3)CC[C@@H]12

Standard InChI:  InChI=1S/C25H34N2O2/c1-24-14-12-19-17(8-11-21-25(19,2)15-13-22(28)27-21)18(24)9-10-20(24)23(29)26-16-6-4-3-5-7-16/h3-7,17-21H,8-15H2,1-2H3,(H,26,29)(H,27,28)/t17-,18-,19-,20+,21+,24-,25+/m0/s1

Standard InChI Key:  CXCHAQSCCCXEAH-QKONGSNMSA-N

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

Properties

Molecular Weight: 394.56

Molecular Weight (Monoisotopic): 394.2620

AlogP: 4.76

#Rotatable Bonds: 2

Polar Surface Area: 58.20

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.90

CX Basic pKa:

CX LogP: 4.04

CX LogD: 4.04

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.76

Np Likeness Score: 0.71

References

1. Lao K, Sun J, Wang C, Wang Y, You Q, Xiao H, Xiang H..  (2017)  Design, synthesis and biological evaluation of novel 3-oxo-4-oxa-5α-androst-17β-amide derivatives as dual 5α-reductase inhibitors and androgen receptor antagonists.,  27  (17): [PMID:28757062] [10.1016/j.bmcl.2017.05.078]

Source

Source(1):

• Scientific Literature