ID: ALA2282769

Max Phase: Preclinical

Molecular Formula: C23H34N2O3

Molecular Weight: 386.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@]12CC[C@H]3[C@@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)N1CCOCC1

Standard InChI:  InChI=1S/C23H34N2O3/c1-22-8-6-18-16(14-24-20-13-15(26)5-7-23(18,20)2)17(22)3-4-19(22)21(27)25-9-11-28-12-10-25/h13,16-19,24H,3-12,14H2,1-2H3/t16-,17-,18-,19+,22-,23+/m0/s1

Standard InChI Key:  ACOCIZXLRWIONJ-XEAGOBSMSA-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: 386.54

Molecular Weight (Monoisotopic): 386.2569

AlogP: 2.76

#Rotatable Bonds: 1

Polar Surface Area: 58.64

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.49

CX LogP: 1.75

CX LogD: 1.75

Aromatic Rings: 0

Heavy Atoms: 28

QED Weighted: 0.75

Np Likeness Score: 0.88

References

1. Kumar R, Kumar M.  (2013)  3D-QSAR CoMFA and CoMSIA studies for design of potent human steroid 5-reductase inhibitors,  22  (1): [10.1007/s00044-012-0006-1]

Source

Source(1):

• Scientific Literature