(E)-2-(5,6-difluoro-1H-benzo[d][1-3]triazol-1-yl)-3-(p-tolyl)acrylonitrile

ID: ALA4847396

Chembl Id: CHEMBL4847396

PubChem CID: 155817098

Max Phase: Preclinical

Molecular Formula: C16H10F2N4

Molecular Weight: 296.28

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(/C=C(\C#N)n2nnc3cc(F)c(F)cc32)cc1

Standard InChI:  InChI=1S/C16H10F2N4/c1-10-2-4-11(5-3-10)6-12(9-19)22-16-8-14(18)13(17)7-15(16)20-21-22/h2-8H,1H3/b12-6+

Standard InChI Key:  FZAWNBOEFFZPNZ-WUXMJOGZSA-N

Alternative Forms

1. Parent:

   

   ALA4847396

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 296.28

Molecular Weight (Monoisotopic): 296.0874

AlogP: 3.54

#Rotatable Bonds: 2

Polar Surface Area: 54.50

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.37

CX LogP: 4.05

CX LogD: 4.05

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.68

Np Likeness Score: -1.60

References

1. Riu F, Sanna L, Ibba R, Piras S, Bordoni V, Scorciapino MA, Lai M, Sestito S, Bagella L, Carta A..  (2021)  A comprehensive assessment of a new series of 5',6'-difluorobenzotriazole-acrylonitrile derivatives as microtubule targeting agents (MTAs).,  222  [PMID:34139625] [10.1016/j.ejmech.2021.113590]

Source

Source(1):

• Scientific Literature