ID: ALA3349289

Max Phase: Preclinical

Molecular Formula: C23H37NO2

Molecular Weight: 359.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN1C(=O)CC[C@@]2(C)C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCCO1

Standard InChI:  InChI=1S/C23H37NO2/c1-4-24-19-7-6-16-17(21(19,2)12-10-20(24)25)8-13-22(3)18(16)9-14-23(22)11-5-15-26-23/h16-19H,4-15H2,1-3H3/t16-,17+,18+,19?,21-,22+,23+/m1/s1

Standard InChI Key:  CAJALTAVRYNFRC-PFVSVWKBSA-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: 359.55

Molecular Weight (Monoisotopic): 359.2824

AlogP: 4.79

#Rotatable Bonds: 1

Polar Surface Area: 29.54

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: 3.70

CX LogD: 3.70

Aromatic Rings: 0

Heavy Atoms: 26

QED Weighted: 0.67

Np Likeness Score: 1.57

References

1. Rasmusson GH, Reynolds GF, Utne T, Jobson RB, Primka RL, Berman C, Brooks JR..  (1984)  Azasteroids as inhibitors of rat prostatic 5 alpha-reductase.,  27  (12): [PMID:6502599] [10.1021/jm00378a028]

2. 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