ID: ALA4165826

Max Phase: Preclinical

Molecular Formula: C20H33N3O2

Molecular Weight: 347.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)CN=[N+]=[N-]

Standard InChI:  InChI=1S/C20H33N3O2/c1-18-8-5-14(24)11-13(18)3-4-15-16(18)6-9-19(2)17(15)7-10-20(19,25)12-22-23-21/h13-17,24-25H,3-12H2,1-2H3/t13-,14-,15+,16-,17-,18-,19-,20+/m0/s1

Standard InChI Key:  ZHCLTKLTERIZLM-MYDRVZFISA-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: 347.50

Molecular Weight (Monoisotopic): 347.2573

AlogP: 4.43

#Rotatable Bonds: 2

Polar Surface Area: 89.22

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.81

CX Basic pKa:

CX LogP: 3.26

CX LogD: 3.14

Aromatic Rings: 0

Heavy Atoms: 25

QED Weighted: 0.44

Np Likeness Score: 2.19

References

1. Romero-Hernández LL, Merino-Montiel P, Meza-Reyes S, Vega-Baez JL, López Ó, Padrón JM, Montiel-Smith S..  (2018)  Synthesis of unprecedented steroidal spiro heterocycles as potential antiproliferative drugs.,  143  [PMID:29172080] [10.1016/j.ejmech.2017.10.063]

Source

Source(1):

• Scientific Literature