(E)-1-(4-methoxybenzyl)-N'-(7-fluoro-2-oxoindolin-3-ylidene)-1H-1,2,3-triazole-4-carbohydrazide

ID: ALA4436753

PubChem CID: 155512099

Max Phase: Preclinical

Molecular Formula: C19H15FN6O3

Molecular Weight: 394.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(Cn2cc(C(=O)N/N=C3/C(=O)Nc4c(F)cccc43)nn2)cc1

Standard InChI:  InChI=1S/C19H15FN6O3/c1-29-12-7-5-11(6-8-12)9-26-10-15(22-25-26)18(27)24-23-17-13-3-2-4-14(20)16(13)21-19(17)28/h2-8,10H,9H2,1H3,(H,24,27)(H,21,23,28)

Standard InChI Key:  RPRURDGMJBSGDR-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
   24.8384   -5.1514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5840   -4.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7668   -4.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1754   -5.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5169   -5.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7744   -5.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6892   -6.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3525   -6.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0923   -6.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0641   -3.7093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2852   -3.7104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0853   -2.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0842   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7963   -3.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5060   -3.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5032   -2.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7945   -2.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3720   -3.9845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6605   -3.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2135   -2.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9268   -2.7398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0190   -3.5552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8231   -3.7221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2331   -3.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6799   -2.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0518   -3.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4639   -3.7144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4569   -2.2949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7550   -6.9135    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  3  5  1  0
  1  2  1  0
  4  1  1  0
  2  3  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  2 10  2  0
  3 11  2  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 13 18  1  0
 18 19  1  0
 16 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 21  1  0
 24 26  1  0
 26 27  1  0
 26 28  2  0
 27 11  1  0
  9 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4436753

   ---

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: 394.37

Molecular Weight (Monoisotopic): 394.1190

AlogP: 1.56

#Rotatable Bonds: 5

Polar Surface Area: 110.50

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.37

CX Basic pKa: ┄

CX LogP: 2.37

CX LogD: 2.33

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.64

Np Likeness Score: -1.97

References

1. Aneja B, Khan NS, Khan P, Queen A, Hussain A, Rehman MT, Alajmi MF, El-Seedi HR, Ali S, Hassan MI, Abid M..  (2019)  Design and development of Isatin-triazole hydrazones as potential inhibitors of microtubule affinity-regulating kinase 4 for the therapeutic management of cell proliferation and metastasis.,  163  [PMID:30579124] [10.1016/j.ejmech.2018.12.026]

Source

Source(1):

• Scientific Literature