ID: ALA2285989

Max Phase: Preclinical

Molecular Formula: C15H9F3N4OS

Molecular Weight: 350.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1Nc2ccc(F)cc2/C1=N/NC(=S)Nc1c(F)cccc1F

Standard InChI:  InChI=1S/C15H9F3N4OS/c16-7-4-5-11-8(6-7)12(14(23)19-11)21-22-15(24)20-13-9(17)2-1-3-10(13)18/h1-6H,(H,19,21,23)(H2,20,22,24)

Standard InChI Key:  YWZJALQWSXTZSU-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: 350.33

Molecular Weight (Monoisotopic): 350.0449

AlogP: 2.75

#Rotatable Bonds: 2

Polar Surface Area: 65.52

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.00

CX Basic pKa:

CX LogP: 3.60

CX LogD: 3.60

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.58

Np Likeness Score: -1.93

References

1. Pervez H, Saira N, Iqbal MS, Yaqub M, Khan KM.  (2013)  Synthesis and biological evaluation of some N 4-aryl-substituted 5-fluoroisatin-3-thiosemicarbazones,  22  (12): [10.1007/s00044-013-0575-7]

Source

Source(1):

• Scientific Literature