N-(4-Bromo-2-fluorophenyl)-2-(5-fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)-1-hydrazinecarbothioamide

ID: ALA2285986

Chembl Id: CHEMBL2285986

PubChem CID: 136249306

Max Phase: Preclinical

Molecular Formula: C15H9BrF2N4OS

Molecular Weight: 411.23

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1Nc2ccc(F)cc2/C1=N/NC(=S)Nc1ccc(Br)cc1F

Standard InChI:  InChI=1S/C15H9BrF2N4OS/c16-7-1-3-12(10(18)5-7)20-15(24)22-21-13-9-6-8(17)2-4-11(9)19-14(13)23/h1-6H,(H,19,21,23)(H2,20,22,24)

Standard InChI Key:  PTYLMMQJBBNDFF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2285986

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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: 411.23

Molecular Weight (Monoisotopic): 409.9649

AlogP: 3.37

#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: 4.23

CX LogD: 4.23

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.52

Np Likeness Score: -2.17

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