ID: ALA4294855

Max Phase: Preclinical

Molecular Formula: C17H11F3N4O2S

Molecular Weight: 392.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=[N+]([O-])c1ccc(-c2csc(N/N=C/c3ccc(C(F)(F)F)cc3)n2)cc1

Standard InChI:  InChI=1S/C17H11F3N4O2S/c18-17(19,20)13-5-1-11(2-6-13)9-21-23-16-22-15(10-27-16)12-3-7-14(8-4-12)24(25)26/h1-10H,(H,22,23)/b21-9+

Standard InChI Key:  AJWZKBRSENJCCL-ZVBGSRNCSA-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: 392.36

Molecular Weight (Monoisotopic): 392.0555

AlogP: 5.18

#Rotatable Bonds: 5

Polar Surface Area: 80.42

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.74

CX Basic pKa: 4.41

CX LogP: 5.99

CX LogD: 5.99

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.37

Np Likeness Score: -2.20

References

1. de Santana TI, Barbosa MO, Gomes PATM, da Cruz ACN, da Silva TG, Leite ACL..  (2018)  Synthesis, anticancer activity and mechanism of action of new thiazole derivatives.,  144  [PMID:29329071] [10.1016/j.ejmech.2017.12.040]

Source

Source(1):

• Scientific Literature