ID: ALA3965598

Max Phase: Preclinical

Molecular Formula: C28H36N2O

Molecular Weight: 416.61

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@]12CC[C@@H](NC(=O)C3CC3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12

Standard InChI:  InChI=1S/C28H36N2O/c1-27-13-11-21(30-26(31)18-5-6-18)16-20(27)7-8-22-24-10-9-23(19-4-3-15-29-17-19)28(24,2)14-12-25(22)27/h3-4,7,9,15,17-18,21-22,24-25H,5-6,8,10-14,16H2,1-2H3,(H,30,31)/t21-,22+,24+,25+,27+,28-/m1/s1

Standard InChI Key:  DZAWAUYONSMYGD-LLPCUEEJSA-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: 416.61

Molecular Weight (Monoisotopic): 416.2828

AlogP: 5.93

#Rotatable Bonds: 3

Polar Surface Area: 41.99

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 4.81

CX LogP: 4.46

CX LogD: 4.46

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.62

Np Likeness Score: 0.83

References

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

Source

Source(1):

• Patent Bioactivity Data