ID: ALA4288689

Max Phase: Preclinical

Molecular Formula: C18H14F2N2O2S

Molecular Weight: 360.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(-c2csc(NC(=O)COc3ccc(F)cc3F)n2)cc1

Standard InChI:  InChI=1S/C18H14F2N2O2S/c1-11-2-4-12(5-3-11)15-10-25-18(21-15)22-17(23)9-24-16-7-6-13(19)8-14(16)20/h2-8,10H,9H2,1H3,(H,21,22,23)

Standard InChI Key:  SCEAXAHHDVVTSC-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: 360.39

Molecular Weight (Monoisotopic): 360.0744

AlogP: 4.41

#Rotatable Bonds: 5

Polar Surface Area: 51.22

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.66

CX Basic pKa:

CX LogP: 4.90

CX LogD: 4.72

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.73

Np Likeness Score: -2.53

References

1. Mohammed YHE, Malojirao VH, Thirusangu P, Al-Ghorbani M, Prabhakar BT, Khanum SA..  (2018)  The Novel 4-Phenyl-2-Phenoxyacetamide Thiazoles modulates the tumor hypoxia leading to the crackdown of neoangiogenesis and evoking the cell death.,  143  [PMID:29133037] [10.1016/j.ejmech.2017.10.082]

Source

Source(1):

• Scientific Literature