ID: ALA3349100

Max Phase: Preclinical

Molecular Formula: C22H32O2

Molecular Weight: 328.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCCO1

Standard InChI:  InChI=1S/C22H32O2/c1-20-10-6-16(23)14-15(20)4-5-17-18(20)7-11-21(2)19(17)8-12-22(21)9-3-13-24-22/h14,17-19H,3-13H2,1-2H3/t17-,18+,19+,20+,21+,22+/m1/s1

Standard InChI Key:  WFEZMVFHCDOSAR-GUCLMQHLSA-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: 328.50

Molecular Weight (Monoisotopic): 328.2402

AlogP: 5.07

#Rotatable Bonds: 0

Polar Surface Area: 26.30

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.34

CX LogD: 4.34

Aromatic Rings: 0

Heavy Atoms: 24

QED Weighted: 0.62

Np Likeness Score: 2.18

References

1. Rasmusson GH, Reynolds GF, Steinberg NG, Walton E, Patel GF, Liang T, Cascieri MA, Cheung AH, Brooks JR, Berman C..  (1986)  Azasteroids: structure-activity relationships for inhibition of 5 alpha-reductase and of androgen receptor binding.,  29  (11): [PMID:3783591] [10.1021/jm00161a028]

Source

Source(1):

• Scientific Literature