ID: ALA4575432

Max Phase: Preclinical

Molecular Formula: C21H14N2O4S

Molecular Weight: 390.42

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C1N/C(=N/c2ccccc2)S/C1=C/c1ccc(-c2cccc(C(=O)O)c2)o1

Standard InChI:  InChI=1S/C21H14N2O4S/c24-19-18(28-21(23-19)22-15-7-2-1-3-8-15)12-16-9-10-17(27-16)13-5-4-6-14(11-13)20(25)26/h1-12H,(H,25,26)(H,22,23,24)/b18-12+

Standard InChI Key:  XPTKJDQWLKNSED-LDADJPATSA-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: 390.42

Molecular Weight (Monoisotopic): 390.0674

AlogP: 4.54

#Rotatable Bonds: 4

Polar Surface Area: 91.90

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.11

CX Basic pKa: 3.44

CX LogP: 3.74

CX LogD: 1.02

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.64

Np Likeness Score: -1.35

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