ID: ALA2207940

Max Phase: Preclinical

Molecular Formula: C22H18N2O3S

Molecular Weight: 390.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1CC(c2ccccc2)Sc2ccccc2N1Cc1ccccc1[N+](=O)[O-]

Standard InChI:  InChI=1S/C22H18N2O3S/c25-22-14-21(16-8-2-1-3-9-16)28-20-13-7-6-12-19(20)23(22)15-17-10-4-5-11-18(17)24(26)27/h1-13,21H,14-15H2

Standard InChI Key:  JRGHTWHRFQCWSR-UHFFFAOYSA-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: 390.46

Molecular Weight (Monoisotopic): 390.1038

AlogP: 5.37

#Rotatable Bonds: 4

Polar Surface Area: 63.45

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.88

CX LogD: 4.88

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.44

Np Likeness Score: -1.23

References

1. Zhang P, Hu HR, Huang ZH, Lei JY, Chu Y, Ye DY..  (2012)  Identification of novel scaffold of benzothiazepinones as non-ATP competitive glycogen synthase kinase-3β inhibitors through virtual screening.,  22  (23): [PMID:23099099] [10.1016/j.bmcl.2012.09.043]

2. Zhang P, Hu HR, Bian SH, Huang ZH, Chu Y, Ye DY..  (2013)  Design, synthesis and biological evaluation of benzothiazepinones (BTZs) as novel non-ATP competitive inhibitors of glycogen synthase kinase-3β (GSK-3β).,  61  [PMID:23047001] [10.1016/j.ejmech.2012.09.021]

Source

Source(1):

• Scientific Literature