ID: ALA3349292

Max Phase: Preclinical

Molecular Formula: C21H34N2O2

Molecular Weight: 346.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)N[C@@H]1CC[C@H]2[C@@H]3CCC4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C

Standard InChI:  InChI=1S/C21H34N2O2/c1-13(24)22-17-7-6-15-14-5-8-18-21(3,12-10-19(25)23(18)4)16(14)9-11-20(15,17)2/h14-18H,5-12H2,1-4H3,(H,22,24)/t14-,15-,16-,17+,18?,20-,21+/m0/s1

Standard InChI Key:  RXWSIYXODMULPM-MPBNOASSSA-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: 346.51

Molecular Weight (Monoisotopic): 346.2620

AlogP: 3.35

#Rotatable Bonds: 1

Polar Surface Area: 49.41

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.09

CX LogD: 2.09

Aromatic Rings: 0

Heavy Atoms: 25

QED Weighted: 0.79

Np Likeness Score: 1.36

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