ID: ALA2268743

Max Phase: Preclinical

Molecular Formula: C19H10Cl2FN3OS2

Molecular Weight: 450.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  N=C1S/C(=C\c2ccccc2)C(=O)N1c1nc(-c2cc(F)c(Cl)cc2Cl)cs1

Standard InChI:  InChI=1S/C19H10Cl2FN3OS2/c20-12-8-13(21)14(22)7-11(12)15-9-27-19(24-15)25-17(26)16(28-18(25)23)6-10-4-2-1-3-5-10/h1-9,23H/b16-6-,23-18?

Standard InChI Key:  FLJKDMHPPLFNRC-LDGXWGMSSA-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: 450.35

Molecular Weight (Monoisotopic): 448.9626

AlogP: 6.31

#Rotatable Bonds: 3

Polar Surface Area: 57.05

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.47

CX LogD: 6.47

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.38

Np Likeness Score: -1.89

References

1. Liu H, Lieberzeit Z, Anthonsen T.  (2000)  Synthesis and Fungicidal Activity of 2-Imino-3-(4-arylthiazol-2-yl)-thiazolidin-4-ones and Their 5-Arylidene Derivatives,  5  (9): [10.3390/50901055]

Source

Source(1):

• Scientific Literature