ID: ALA2285994

Max Phase: Preclinical

Molecular Formula: C16H10F4N4OS

Molecular Weight: 382.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1Nc2ccc(F)cc2/C1=N/NC(=S)Nc1cccc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C16H10F4N4OS/c17-9-4-5-12-11(7-9)13(14(25)22-12)23-24-15(26)21-10-3-1-2-8(6-10)16(18,19)20/h1-7H,(H2,21,24,26)(H,22,23,25)

Standard InChI Key:  JMKVSINXYNMKIZ-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: 382.34

Molecular Weight (Monoisotopic): 382.0511

AlogP: 3.49

#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: 4.19

CX LogD: 4.19

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.42

Np Likeness Score: -2.12

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