ID: ALA1078083

Max Phase: Preclinical

Molecular Formula: C30H54N2O

Molecular Weight: 458.78

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCN(CCCC)[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/C30H54N2O/c1-6-8-10-11-12-22-32(21-9-7-2)27-16-14-24-23-13-15-26-29(3,20-18-28(33)31(26)5)25(23)17-19-30(24,27)4/h23-27H,6-22H2,1-5H3/t23-,24-,25-,26+,27-,29+,30-/m0/s1

Standard InChI Key:  XCLQKBBNQSHBBS-FIJRJSPOSA-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: 458.78

Molecular Weight (Monoisotopic): 458.4236

AlogP: 7.29

#Rotatable Bonds: 10

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: 11.40

CX LogP: 7.07

CX LogD: 3.68

Aromatic Rings: 0

Heavy Atoms: 33

QED Weighted: 0.32

Np Likeness Score: 0.80

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