1-ethyl-2-((3-methyl-5-(3-methylbenzo[d]thiazol-2(3H)-ylidene)-4-oxothiazolidin-2-ylidene)methyl)pyridinium chloride

ID: ALA4853795

Chembl Id: CHEMBL4853795

PubChem CID: 164617452

Max Phase: Preclinical

Molecular Formula: C20H20ClN3OS2

Molecular Weight: 382.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[n+]1ccccc1/C=c1\s/c(=C2/Sc3ccccc3N2C)c(=O)n1C.[Cl-]

Standard InChI:  InChI=1S/C20H20N3OS2.ClH/c1-4-23-12-8-7-9-14(23)13-17-22(3)19(24)18(26-17)20-21(2)15-10-5-6-11-16(15)25-20;/h5-13H,4H2,1-3H3;1H/q+1;/p-1/b20-18+;

Standard InChI Key:  OONWEMJEQWERCQ-KPJFUTMLSA-M

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

Calculated Properties

Molecular Weight: 382.53

Molecular Weight (Monoisotopic): 382.1042

AlogP: 1.89

#Rotatable Bonds: 2

Polar Surface Area: 29.12

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: -0.08

CX LogD: -0.08

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.63

Np Likeness Score: -0.89

References

1. Wang Z, Song T, Guo Z, Uwituze LB, Guo Y, Zhang H, Wang H, Zhang X, Pan H, Ji T, Yin F, Zhou S, Dai J, Zhang Z..  (2021)  A novel Hsp70 inhibitor specifically targeting the cancer-related Hsp70-Bim protein-protein interaction.,  220  [PMID:33906046] [10.1016/j.ejmech.2021.113452]

Source

Source(1):

• Scientific Literature