4-((E)-(((Z)-4-methyl-2-(phenylimino)thiazol-3(2H)-yl)imino)methyl)benzene-1,2,3-triol Hydrochloride

ID: ALA5283854

Chembl Id: CHEMBL5283854

Max Phase: Preclinical

Molecular Formula: C17H16ClN3O3S

Molecular Weight: 341.39

Names and Identifiers

Canonical SMILES:  Cc1cs/c(=N\c2ccccc2)n1/N=C/c1ccc(O)c(O)c1O.Cl

Standard InChI:  InChI=1S/C17H15N3O3S.ClH/c1-11-10-24-17(19-13-5-3-2-4-6-13)20(11)18-9-12-7-8-14(21)16(23)15(12)22;/h2-10,21-23H,1H3;1H/b18-9+,19-17-;

Standard InChI Key:  FIOCVBYHNZCDSK-VTXICLMYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 341.39

Molecular Weight (Monoisotopic): 341.0834

AlogP: 3.09

#Rotatable Bonds: 3

Polar Surface Area: 90.34

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.54

CX Basic pKa: 2.86

CX LogP: 3.86

CX LogD: 3.83

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.50

Np Likeness Score: -1.01

References

1. Li X, Dou J, You Q, Jiang Z..  (2021)  Inhibitors of BCL2A1/Bfl-1 protein: Potential stock in cancer therapy.,  220  [PMID:34034128] [10.1016/j.ejmech.2021.113539]

Source

Source(1):

• Scientific Literature