ethyl 2-(2,3-diphenyl-1,2,4-thiadiazolidin-5-ylideneamino)acetate hydrobromide

ID: ALA3746095

Chembl Id: CHEMBL3746095

PubChem CID: 137189956

Max Phase: Preclinical

Molecular Formula: C18H20BrN3O2S

Molecular Weight: 341.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Br.CCOC(=O)C/N=C1\NC(c2ccccc2)N(c2ccccc2)S1

Standard InChI:  InChI=1S/C18H19N3O2S.BrH/c1-2-23-16(22)13-19-18-20-17(14-9-5-3-6-10-14)21(24-18)15-11-7-4-8-12-15;/h3-12,17H,2,13H2,1H3,(H,19,20);1H

Standard InChI Key:  BZAYCCNJJQIJDO-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

Calculated Properties

Molecular Weight: 341.44

Molecular Weight (Monoisotopic): 341.1198

AlogP: 3.36

#Rotatable Bonds: 5

Polar Surface Area: 53.93

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.52

CX LogP: 4.39

CX LogD: 4.39

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.67

Np Likeness Score: -0.50

References

1. Maqbool M, Mobashir M, Hoda N..  (2016)  Pivotal role of glycogen synthase kinase-3: A therapeutic target for Alzheimer's disease.,  107  [PMID:26562543] [10.1016/j.ejmech.2015.10.018]

Source

Source(1):

• Scientific Literature