ID: ALA5279984

Max Phase: Preclinical

Molecular Formula: C18H15FN2O4S

Molecular Weight: 374.39

Representations

Canonical SMILES:  CCc1ccc(/C=C2\SC(NC(C(=O)O)c3ccc(F)cc3)=NC2=O)o1

Standard InChI:  InChI=1S/C18H15FN2O4S/c1-2-12-7-8-13(25-12)9-14-16(22)21-18(26-14)20-15(17(23)24)10-3-5-11(19)6-4-10/h3-9,15H,2H2,1H3,(H,23,24)(H,20,21,22)/b14-9-

Standard InChI Key:  RNEACARJKXYVND-ZROIWOOFSA-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

Properties

Molecular Weight: 374.39

Molecular Weight (Monoisotopic): 374.0737

AlogP: 3.37

#Rotatable Bonds: 5

Polar Surface Area: 91.90

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.88

CX Basic pKa:

CX LogP: 3.08

CX LogD: -0.14

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.78

Np Likeness Score: -1.40

References

1. Kaminskyy D, Kryshchyshyn A, Lesyk R..  (2017)  5-Ene-4-thiazolidinones - An efficient tool in medicinal chemistry.,  140  [PMID:28987611] [10.1016/j.ejmech.2017.09.031]

Source

Source(1):

• Scientific Literature