ID: ALA522087

Max Phase: Preclinical

Molecular Formula: C17H13F3N4O3S

Molecular Weight: 410.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(NC(=S)N/N=C2\C(=O)Nc3ccc(OC(F)(F)F)cc32)cc1

Standard InChI:  InChI=1S/C17H13F3N4O3S/c1-26-10-4-2-9(3-5-10)21-16(28)24-23-14-12-8-11(27-17(18,19)20)6-7-13(12)22-15(14)25/h2-8H,1H3,(H2,21,24,28)(H,22,23,25)

Standard InChI Key:  NKVTWYIBTADJGZ-UHFFFAOYSA-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: 410.38

Molecular Weight (Monoisotopic): 410.0660

AlogP: 3.24

#Rotatable Bonds: 4

Polar Surface Area: 83.98

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.02

CX Basic pKa:

CX LogP: 4.45

CX LogD: 4.44

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.53

Np Likeness Score: -1.51

References

1. Güzel O, Karali N, Salman A..  (2008)  Synthesis and antituberculosis activity of 5-methyl/trifluoromethoxy-1H-indole-2,3-dione 3-thiosemicarbazone derivatives.,  16  (19): [PMID:18804379] [10.1016/j.bmc.2008.08.050]

2. Pape VF,Tóth S,Füredi A,Szebényi K,Lovrics A,Szabó P,Wiese M,Szakács G.  (2016)  Design, synthesis and biological evaluation of thiosemicarbazones, hydrazinobenzothiazoles and arylhydrazones as anticancer agents with a potential to overcome multidrug resistance.,  117  [PMID:27161177] [10.1016/j.ejmech.2016.03.078]

Source

Source(1):

• Scientific Literature