ID: ALA3943334

Max Phase: Preclinical

Molecular Formula: C25H36N2

Molecular Weight: 364.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNC1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cccnc4)=CC[C@@H]32)C1

Standard InChI:  InChI=1S/C25H36N2/c1-24-12-10-19(26-3)15-18(24)6-7-20-22-9-8-21(17-5-4-14-27-16-17)25(22,2)13-11-23(20)24/h4-5,8,14,16,18-20,22-23,26H,6-7,9-13,15H2,1-3H3/t18-,19?,20-,22-,23-,24-,25+/m0/s1

Standard InChI Key:  NJOZMXPYSSAWEY-SUHYMMFHSA-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: 364.58

Molecular Weight (Monoisotopic): 364.2878

AlogP: 5.71

#Rotatable Bonds: 2

Polar Surface Area: 24.92

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 10.70

CX LogP: 4.70

CX LogD: 1.73

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.73

Np Likeness Score: 1.83

References

1.  (2013)  C-17-heteroaryl steroidal compounds as inhibitors of CYP11B, CYP17, and/or CYP21, 

Source

Source(1):

• Patent Bioactivity Data