ID: ALA4173754

Max Phase: Preclinical

Molecular Formula: C20H35NO2

Molecular Weight: 321.51

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

Standard InChI:  InChI=1S/C20H35NO2/c1-18-8-5-14(22)11-13(18)3-4-15-16(18)6-9-19(2)17(15)7-10-20(19,23)12-21/h13-17,22-23H,3-12,21H2,1-2H3/t13-,14-,15+,16-,17-,18-,19-,20+/m0/s1

Standard InChI Key:  FMMZDDHCKKELNS-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: 321.51

Molecular Weight (Monoisotopic): 321.2668

AlogP: 3.08

#Rotatable Bonds: 1

Polar Surface Area: 66.48

Molecular Species: BASE

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.62

CX LogP: 2.33

CX LogD: 0.17

Aromatic Rings: 0

Heavy Atoms: 23

QED Weighted: 0.70

Np Likeness Score: 2.33

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