ID: ALA4171162

Max Phase: Preclinical

Molecular Formula: C20H25NO3

Molecular Weight: 327.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]21CNC(=O)O1

Standard InChI:  InChI=1S/C20H25NO3/c1-19-8-6-15-14-5-3-13(22)10-12(14)2-4-16(15)17(19)7-9-20(19)11-21-18(23)24-20/h3,5,10,15-17,22H,2,4,6-9,11H2,1H3,(H,21,23)/t15-,16-,17+,19+,20-/m1/s1

Standard InChI Key:  RTXPOYOFDCXVAL-NLPMXTIOSA-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: 327.42

Molecular Weight (Monoisotopic): 327.1834

AlogP: 3.73

#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: 10.33

CX Basic pKa:

CX LogP: 3.83

CX LogD: 3.83

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.76

Np Likeness Score: 1.89

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