ID: ALA3962868

Max Phase: Preclinical

Molecular Formula: C24H35NO

Molecular Weight: 353.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@]12CC[C@H](O)CC1CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)CC[C@@H]12

Standard InChI:  InChI=1S/C24H35NO/c1-23-11-9-18(26)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23/h3-4,13,15,17-22,26H,5-12,14H2,1-2H3/t17?,18-,19-,20?,21-,22-,23-,24+/m0/s1

Standard InChI Key:  KSNHBAFYACINHV-ZKFWCTCBSA-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: 353.55

Molecular Weight (Monoisotopic): 353.2719

AlogP: 5.57

#Rotatable Bonds: 1

Polar Surface Area: 33.12

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 5.47

CX LogP: 4.64

CX LogD: 4.63

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.72

Np Likeness Score: 1.73

References

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

Source

Source(1):

• Patent Bioactivity Data