SID26662498

ID: ALA3213371

Cas Number: 799825-83-5

PubChem CID: 6052586

Max Phase: Preclinical

Molecular Formula: C15H18N4O2

Molecular Weight: 286.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1ccc(/C=N/NC(=O)Cn2ccnc2C)cc1

Standard InChI:  InChI=1S/C15H18N4O2/c1-3-21-14-6-4-13(5-7-14)10-17-18-15(20)11-19-9-8-16-12(19)2/h4-10H,3,11H2,1-2H3,(H,18,20)/b17-10+

Standard InChI Key:  IKGXJHKXTLWVOZ-LICLKQGHSA-N

Molfile:  

     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.5973   -1.5031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4969   -0.4591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0990    0.7364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4523    0.2345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2003    1.4932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990    0.7455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4525    1.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8003    1.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2317   -0.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4990    0.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6978   -1.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6991    2.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   -3.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0
  1 20  1  0
  2 10  2  0
  3  7  1  0
  3  8  1  0
  3  9  1  0
  4  7  2  0
  4 12  1  0
  5  6  1  0
  5 10  1  0
  6 16  2  0
  7 19  1  0
  8 10  1  0
  9 12  2  0
 11 14  2  0
 11 15  1  0
 11 16  1  0
 13 17  2  0
 13 18  1  0
 14 17  1  0
 15 18  2  0
 20 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3213371

   (E)-N'-(4-ethoxybenzylidene)-2-(2-methyl-1H-imidazol-1-yl)acetohydrazide

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: 286.34

Molecular Weight (Monoisotopic): 286.1430

AlogP: 1.74

#Rotatable Bonds: 6

Polar Surface Area: 68.51

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.66

CX Basic pKa: 7.28

CX LogP: 1.21

CX LogD: 0.99

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.65

Np Likeness Score: -2.26

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays