ID: ALA2430784

Max Phase: Preclinical

Molecular Formula: C21H31NO3

Molecular Weight: 345.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)O[C@H]1CC[C@@]2(C)C(=C/C(=N\O)[C@H]3[C@@H]4CCC[C@@]4(C)CC[C@@H]32)C1

Standard InChI:  InChI=1S/C21H31NO3/c1-13(23)25-15-6-10-21(3)14(11-15)12-18(22-24)19-16-5-4-8-20(16,2)9-7-17(19)21/h12,15-17,19,24H,4-11H2,1-3H3/b22-18+/t15-,16-,17-,19-,20-,21-/m0/s1

Standard InChI Key:  DGZRCZIMESKXTB-HUVLEBCESA-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: 345.48

Molecular Weight (Monoisotopic): 345.2304

AlogP: 4.71

#Rotatable Bonds: 1

Polar Surface Area: 58.89

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.42

CX Basic pKa: 2.93

CX LogP: 3.92

CX LogD: 3.92

Aromatic Rings: 0

Heavy Atoms: 25

QED Weighted: 0.43

Np Likeness Score: 2.10

References

1. Yao J, Ye W, Liu J, Liu J, Wang C.  (2013)  Synthesis and cytotoxicity of (3)-3-acetyloxy-5(6)-androsten-7-one oxime and 3,5(6)-androstadien-7-one oxime,  [10.1007/s00044-013-0788-9]

Source

Source(1):

• Scientific Literature