ID: ALA4162382

Max Phase: Preclinical

Molecular Formula: C21H33NO3

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@@]21CNC(=O)O1

Standard InChI:  InChI=1S/C21H33NO3/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20)12-22-18(24)25-21/h13-17,23H,3-12H2,1-2H3,(H,22,24)/t13-,14-,15+,16-,17-,19-,20-,21+/m0/s1

Standard InChI Key:  ASZXQUWKTXXHDS-VTHHFZKPSA-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): 347.2460

AlogP: 3.87

#Rotatable Bonds: 0

Polar Surface Area: 58.56

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.47

CX Basic pKa:

CX LogP: 3.29

CX LogD: 3.29

Aromatic Rings: 0

Heavy Atoms: 25

QED Weighted: 0.70

Np Likeness Score: 2.27

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