ID: ALA4163777

Max Phase: Preclinical

Molecular Formula: C26H31N3O2

Molecular Weight: 417.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@]12CC[C@@H]3c4ccc(OCc5ccccc5)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)CN=[N+]=[N-]

Standard InChI:  InChI=1S/C26H31N3O2/c1-25-13-11-22-21-10-8-20(31-16-18-5-3-2-4-6-18)15-19(21)7-9-23(22)24(25)12-14-26(25,30)17-28-29-27/h2-6,8,10,15,22-24,30H,7,9,11-14,16-17H2,1H3/t22-,23-,24+,25+,26-/m1/s1

Standard InChI Key:  VJQWSWGMQQNCRU-PUHDZGQXSA-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: 417.55

Molecular Weight (Monoisotopic): 417.2416

AlogP: 6.16

#Rotatable Bonds: 5

Polar Surface Area: 78.22

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.81

CX Basic pKa:

CX LogP: 5.67

CX LogD: 5.56

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.36

Np Likeness Score: 0.96

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