ID: ALA4577014

Max Phase: Preclinical

Molecular Formula: C20H13ClN2O2S2

Molecular Weight: 412.92

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C1N/C(=N/c2ccccc2)S/C1=C/c1ccc(Sc2ccc(Cl)cc2)o1

Standard InChI:  InChI=1S/C20H13ClN2O2S2/c21-13-6-9-16(10-7-13)26-18-11-8-15(25-18)12-17-19(24)23-20(27-17)22-14-4-2-1-3-5-14/h1-12H,(H,22,23,24)/b17-12+

Standard InChI Key:  VFCFGAJVMSPPKU-SFQUDFHCSA-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: 412.92

Molecular Weight (Monoisotopic): 412.0107

AlogP: 5.98

#Rotatable Bonds: 4

Polar Surface Area: 54.60

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.70

CX Basic pKa: 3.60

CX LogP: 5.85

CX LogD: 5.85

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.54

Np Likeness Score: -1.85

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