N-(2,3-diphenyl-1,2,4-thiadiazolidin-5-ylidene)-1-phenylmethanamine dihydrobromide

ID: ALA3747426

Chembl Id: CHEMBL3747426

PubChem CID: 137212768

Max Phase: Preclinical

Molecular Formula: C21H21Br2N3S

Molecular Weight: 345.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Br.Br.c1ccc(C/N=C2\NC(c3ccccc3)N(c3ccccc3)S2)cc1

Standard InChI:  InChI=1S/C21H19N3S.2BrH/c1-4-10-17(11-5-1)16-22-21-23-20(18-12-6-2-7-13-18)24(25-21)19-14-8-3-9-15-19;;/h1-15,20H,16H2,(H,22,23);2*1H

Standard InChI Key:  WFKQMDMAVPAGFG-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: 345.47

Molecular Weight (Monoisotopic): 345.1300

AlogP: 5.00

#Rotatable Bonds: 4

Polar Surface Area: 27.63

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.99

CX LogP: 6.13

CX LogD: 6.13

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.67

Np Likeness Score: -0.61

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