2-(5-Fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)-N-[4-(trifluoromethoxy)phenyl]-1-hydrazinecarbothioamide

ID: ALA2285992

Chembl Id: CHEMBL2285992

PubChem CID: 136244995

Max Phase: Preclinical

Molecular Formula: C16H10F4N4O2S

Molecular Weight: 398.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1Nc2ccc(F)cc2/C1=N/NC(=S)Nc1ccc(OC(F)(F)F)cc1

Standard InChI:  InChI=1S/C16H10F4N4O2S/c17-8-1-6-12-11(7-8)13(14(25)22-12)23-24-15(27)21-9-2-4-10(5-3-9)26-16(18,19)20/h1-7H,(H2,21,24,27)(H,22,23,25)

Standard InChI Key:  RGEYMJQTYUJKOU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2285992

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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

Calculated Properties

Molecular Weight: 398.34

Molecular Weight (Monoisotopic): 398.0461

AlogP: 3.37

#Rotatable Bonds: 3

Polar Surface Area: 74.75

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.00

CX Basic pKa:

CX LogP: 4.75

CX LogD: 4.75

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.42

Np Likeness Score: -1.89

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