ID: ALA3965562

Max Phase: Preclinical

Molecular Formula: C26H37NO

Molecular Weight: 379.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cncc(C)c4)=CC[C@@H]32)C1

Standard InChI:  InChI=1S/C26H37NO/c1-17-13-18(16-27-15-17)22-7-8-23-21-6-5-19-14-20(28-4)9-11-25(19,2)24(21)10-12-26(22,23)3/h7,13,15-16,19-21,23-24H,5-6,8-12,14H2,1-4H3/t19-,20?,21-,23-,24-,25-,26+/m0/s1

Standard InChI Key:  WWOFVBIUARGLJR-WDIXAJRSSA-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: 379.59

Molecular Weight (Monoisotopic): 379.2875

AlogP: 6.44

#Rotatable Bonds: 2

Polar Surface Area: 22.12

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 5.32

CX LogP: 5.53

CX LogD: 5.52

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.59

Np Likeness Score: 1.69

References

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

Source

Source(1):

• Patent Bioactivity Data