ID: ALA4170612

Max Phase: Preclinical

Molecular Formula: C27H40N2O2S

Molecular Weight: 456.70

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)CNC(=S)Nc1ccccc1

Standard InChI:  InChI=1S/C27H40N2O2S/c1-25-13-10-20(30)16-18(25)8-9-21-22(25)11-14-26(2)23(21)12-15-27(26,31)17-28-24(32)29-19-6-4-3-5-7-19/h3-7,18,20-23,30-31H,8-17H2,1-2H3,(H2,28,29,32)/t18-,20-,21+,22-,23-,25-,26-,27+/m0/s1

Standard InChI Key:  IEAFZCHPFVSGFO-ACEZCWTCSA-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: 456.70

Molecular Weight (Monoisotopic): 456.2810

AlogP: 5.11

#Rotatable Bonds: 3

Polar Surface Area: 64.52

Molecular Species: NEUTRAL

HBA: 3

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.34

CX Basic pKa:

CX LogP: 4.95

CX LogD: 4.95

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.48

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