ID: ALA4244937

Max Phase: Preclinical

Molecular Formula: C27H32N2O2

Molecular Weight: 416.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cnc4ccccc43)=C(C=O)C[C@@H]12

Standard InChI:  InChI=1S/C27H32N2O2/c1-26-11-9-19(31)14-18(26)7-8-20-21(26)10-12-27(2)22(20)13-17(15-30)25(27)29-16-28-23-5-3-4-6-24(23)29/h3-7,15-16,19-22,31H,8-14H2,1-2H3/t19-,20+,21-,22-,26-,27-/m0/s1

Standard InChI Key:  BOVXPCGFUIXNNU-WNPREPMYSA-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: 416.57

Molecular Weight (Monoisotopic): 416.2464

AlogP: 5.38

#Rotatable Bonds: 2

Polar Surface Area: 55.12

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 4.95

CX LogP: 3.74

CX LogD: 3.74

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.53

Np Likeness Score: 1.10

References

1. Arellano Y, Bratoeff E, Heuze Y, Bravo M, Soriano J, Cabeza M..  (2018)  Activity of steroid 4 and derivatives 4a-4f as inhibitors of the enzyme 5α-reductase 1.,  26  (14): [PMID:30007568] [10.1016/j.bmc.2018.06.030]

2. Huo H, Li G, Shi B, Li J..  (2022)  Recent advances on synthesis and biological activities of C-17 aza-heterocycle derived steroids.,  69  [PMID:35749841] [10.1016/j.bmc.2022.116882]

Source

Source(1):

• Scientific Literature