ID: ALA3349147

Max Phase: Preclinical

Molecular Formula: C23H37NO2

Molecular Weight: 359.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H]1CC2N(C)C(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34CCCO4)[C@H]12

Standard InChI:  InChI=1S/C23H37NO2/c1-15-14-18-21(2,10-8-19(25)24(18)4)16-6-11-22(3)17(20(15)16)7-12-23(22)9-5-13-26-23/h15-18,20H,5-14H2,1-4H3/t15-,16-,17-,18?,20+,21+,22-,23-/m0/s1

Standard InChI Key:  SYCPRHSKXPRURM-VZEXTSPUSA-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: 4.65

#Rotatable Bonds: 0

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: 3.63

CX LogD: 3.63

Aromatic Rings: 0

Heavy Atoms: 26

QED Weighted: 0.63

Np Likeness Score: 1.79

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