ID: ALA4579205

Max Phase: Preclinical

Molecular Formula: C22H17ClN2O2S

Molecular Weight: 408.91

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cc(C)cc(/N=C2/NC(=O)/C(=C\c3ccc(-c4cccc(Cl)c4)o3)S2)c1

Standard InChI:  InChI=1S/C22H17ClN2O2S/c1-13-8-14(2)10-17(9-13)24-22-25-21(26)20(28-22)12-18-6-7-19(27-18)15-4-3-5-16(23)11-15/h3-12H,1-2H3,(H,24,25,26)/b20-12+

Standard InChI Key:  MYSZQYCJWNNSBQ-UDWIEESQSA-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: 408.91

Molecular Weight (Monoisotopic): 408.0699

AlogP: 6.11

#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: 3.84

CX LogP: 6.17

CX LogD: 6.17

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.53

Np Likeness Score: -1.64

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