ID: ALA4799445

Max Phase: Preclinical

Molecular Formula: C18H15N3O4S

Molecular Weight: 369.40

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cccc(NC(=O)COc2ccc(/C=C3\SC(=O)NC3=O)cc2)n1

Standard InChI:  InChI=1S/C18H15N3O4S/c1-11-3-2-4-15(19-11)20-16(22)10-25-13-7-5-12(6-8-13)9-14-17(23)21-18(24)26-14/h2-9H,10H2,1H3,(H,19,20,22)(H,21,23,24)/b14-9-

Standard InChI Key:  JSVFJFLWSXEGAA-ZROIWOOFSA-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: 369.40

Molecular Weight (Monoisotopic): 369.0783

AlogP: 2.73

#Rotatable Bonds: 5

Polar Surface Area: 97.39

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.22

CX Basic pKa: 4.72

CX LogP: 1.90

CX LogD: 0.96

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.79

Np Likeness Score: -1.94

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