ID: ALA1080041

Max Phase: Preclinical

Molecular Formula: C27H48N2O

Molecular Weight: 416.69

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCN(C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C

Standard InChI:  InChI=1S/C27H48N2O/c1-6-7-8-9-10-19-28(4)23-14-12-21-20-11-13-24-27(3,18-16-25(30)29(24)5)22(20)15-17-26(21,23)2/h20-24H,6-19H2,1-5H3/t20-,21-,22-,23-,24+,26-,27+/m0/s1

Standard InChI Key:  NLFGKFYJKFIZBY-QJDMKIOZSA-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: 416.69

Molecular Weight (Monoisotopic): 416.3767

AlogP: 6.12

#Rotatable Bonds: 7

Polar Surface Area: 23.55

Molecular Species: BASE

HBA: 2

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 10.79

CX LogP: 5.74

CX LogD: 2.60

Aromatic Rings: 0

Heavy Atoms: 30

QED Weighted: 0.47

Np Likeness Score: 0.97

References

1. Bellavance E, Luu-The V, Poirier D..  (2009)  Potent and selective steroidal inhibitors of 17beta-hydroxysteroid dehydrogenase type 7, an enzyme that catalyzes the reduction of the key hormones estrone and dihydrotestosterone.,  52  (23): [PMID:19772289] [10.1021/jm900921c]

Source

Source(1):

• Scientific Literature