ID: ALA4593954

Max Phase: Preclinical

Molecular Formula: C21H15ClN2O2S

Molecular Weight: 394.88

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ccc(Cl)cc1-c1ccc(/C=C2/S/C(=N\c3ccccc3)NC2=O)o1

Standard InChI:  InChI=1S/C21H15ClN2O2S/c1-13-7-8-14(22)11-17(13)18-10-9-16(26-18)12-19-20(25)24-21(27-19)23-15-5-3-2-4-6-15/h2-12H,1H3,(H,23,24,25)/b19-12+

Standard InChI Key:  XQECHNASBFPNFX-XDHOZWIPSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 394.88

Molecular Weight (Monoisotopic): 394.0543

AlogP: 5.80

#Rotatable Bonds: 3

Polar Surface Area: 54.60

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.85

CX Basic pKa: 3.61

CX LogP: 5.66

CX LogD: 5.66

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.57

Np Likeness Score: -1.71

References

1. Wang Y, Dou X, Jiang L, Jin H, Zhang L, Zhang L, Liu Z..  (2019)  Discovery of novel glycogen synthase kinase-3α inhibitors: Structure-based virtual screening, preliminary SAR and biological evaluation for treatment of acute myeloid leukemia.,  171  [PMID:30925338] [10.1016/j.ejmech.2019.03.039]

Source

Source(1):

• Scientific Literature