2-(2-(4-Dimethylaminobenzylidene)hydrazinyl)-4-(1-methyl-1H-benzo[d]imidazol-2-yl)thiazole

ID: ALA4786168

PubChem CID: 162667018

Max Phase: Preclinical

Molecular Formula: C20H20N6S

Molecular Weight: 376.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)c1ccc(/C=N\Nc2nc(-c3nc4ccccc4n3C)cs2)cc1

Standard InChI:  InChI=1S/C20H20N6S/c1-25(2)15-10-8-14(9-11-15)12-21-24-20-23-17(13-27-20)19-22-16-6-4-5-7-18(16)26(19)3/h4-13H,1-3H3,(H,23,24)/b21-12-

Standard InChI Key:  DVQCGHRKXVPKEM-MTJSOVHGSA-N

Molfile:  

 
     RDKit          2D

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   26.4984  -10.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2064  -10.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2046   -9.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9132   -9.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9181  -10.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7025  -10.6363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.1825   -9.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6946   -9.3044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.9595  -11.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0009   -9.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4851  -10.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2608  -10.3588    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   31.2560   -9.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4773   -9.2937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.9142   -9.0573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.6627   -9.3852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.3210   -8.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2307   -8.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8900   -7.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8002   -6.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0510   -6.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3909   -6.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4841   -7.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9597   -5.6577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.6173   -5.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2107   -5.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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 25 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4786168

   ---

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: 376.49

Molecular Weight (Monoisotopic): 376.1470

AlogP: 4.21

#Rotatable Bonds: 5

Polar Surface Area: 58.34

Molecular Species: ZWITTERION

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.47

CX Basic pKa: 12.62

CX LogP: 5.17

CX LogD: 4.32

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.42

Np Likeness Score: -1.94

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