ID: ALA3349142

Max Phase: Preclinical

Molecular Formula: C22H35NO2

Molecular Weight: 345.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)[C@H]1[C@@H](C)C[C@H]2[C@@H]3CCC4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]21C

Standard InChI:  InChI=1S/C22H35NO2/c1-13-12-17-15-6-7-18-21(3,11-9-19(25)23(18)5)16(15)8-10-22(17,4)20(13)14(2)24/h13,15-18,20H,6-12H2,1-5H3/t13-,15+,16-,17-,18?,20+,21+,22-/m0/s1

Standard InChI Key:  YUEVEZWXYBGVTF-FOJVJRMVSA-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: 345.53

Molecular Weight (Monoisotopic): 345.2668

AlogP: 4.30

#Rotatable Bonds: 1

Polar Surface Area: 37.38

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.45

CX LogD: 3.45

Aromatic Rings: 0

Heavy Atoms: 25

QED Weighted: 0.71

Np Likeness Score: 1.62

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