ID: ALA4759958

Max Phase: Preclinical

Molecular Formula: C19H12ClF3N2O4S

Molecular Weight: 456.83

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(COc1ccc(/C=C2\SC(=O)NC2=O)cc1)Nc1ccc(C(F)(F)F)cc1Cl

Standard InChI:  InChI=1S/C19H12ClF3N2O4S/c20-13-8-11(19(21,22)23)3-6-14(13)24-16(26)9-29-12-4-1-10(2-5-12)7-15-17(27)25-18(28)30-15/h1-8H,9H2,(H,24,26)(H,25,27,28)/b15-7-

Standard InChI Key:  MWQWZNSUMSXNJT-CHHVJCJISA-N

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

Properties

Molecular Weight: 456.83

Molecular Weight (Monoisotopic): 456.0158

AlogP: 4.70

#Rotatable Bonds: 5

Polar Surface Area: 84.50

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.20

CX Basic pKa:

CX LogP: 4.09

CX LogD: 2.93

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.64

Np Likeness Score: -1.97

References

1. Joshi H,Patil V,Tilekar K,Upadhyay N,Gota V,Ramaa CS.  (2020)  Benzylidene thiazolidinediones: Synthesis, in vitro investigations of antiproliferative mechanisms and in vivo efficacy determination in combination with Imatinib.,  30  (23.0): [PMID:32961322] [10.1016/j.bmcl.2020.127561]

Source

Source(1):

• Scientific Literature