2-(2-(4-Fluorobenzylidene)hydrazinyl)-4-(1-methyl-1H-benzo[d]imdazol-2-yl)thiazole

ID: ALA4752843

PubChem CID: 162652489

Max Phase: Preclinical

Molecular Formula: C18H14FN5S

Molecular Weight: 351.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1c(-c2csc(N/N=C\c3ccc(F)cc3)n2)nc2ccccc21

Standard InChI:  InChI=1S/C18H14FN5S/c1-24-16-5-3-2-4-14(16)21-17(24)15-11-25-18(22-15)23-20-10-12-6-8-13(19)9-7-12/h2-11H,1H3,(H,22,23)/b20-10-

Standard InChI Key:  ASWDOIVFAHYTSP-JMIUGGIZSA-N

Molfile:  

 
     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
   26.7884  -15.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7873  -15.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4953  -16.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4935  -14.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2022  -15.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2070  -15.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9914  -16.1420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.4714  -15.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9835  -14.8101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.2484  -16.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2898  -15.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7740  -16.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5497  -15.8645    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   31.5449  -15.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7662  -14.7995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.2031  -14.5630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.9516  -14.8909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.6099  -14.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5196  -13.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1789  -13.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0891  -12.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3399  -11.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6799  -12.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7730  -13.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2486  -11.1635    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  7 10  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
  8 11  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 22 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4752843

   ---

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: 351.41

Molecular Weight (Monoisotopic): 351.0954

AlogP: 4.28

#Rotatable Bonds: 4

Polar Surface Area: 55.10

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.62

CX Basic pKa: 5.20

CX LogP: 5.21

CX LogD: 5.18

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.44

Np Likeness Score: -2.11

References

1. Srour AM,Ahmed NS,Abd El-Karim SS,Anwar MM,El-Hallouty SM.  (2020)  Design, synthesis, biological evaluation, QSAR analysis and molecular modelling of new thiazol-benzimidazoles as EGFR inhibitors.,  28  (18): [PMID:32828424] [10.1016/j.bmc.2020.115657]

Source

Source(1):

• Scientific Literature