SID26661633

ID: ALA3198608

PubChem CID: 9666097

Max Phase: Preclinical

Molecular Formula: C19H22N4O2

Molecular Weight: 338.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(/C=N/NC(=O)C(c2ccncc2)N2CCOCC2)cc1

Standard InChI:  InChI=1S/C19H22N4O2/c1-15-2-4-16(5-3-15)14-21-22-19(24)18(17-6-8-20-9-7-17)23-10-12-25-13-11-23/h2-9,14,18H,10-13H2,1H3,(H,22,24)/b21-14+

Standard InChI Key:  YCJVMDHBCIKFOP-KGENOOAVSA-N

Molfile:  

     RDKit          2D

 25 27  0  0  1  0  0  0  0  0999 V2000
   -6.4969   -0.4591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8041    5.9895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8029    2.9894    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
  -11.6919   -0.7727    0.0000 N   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
   -9.0990    0.7364    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
   -9.1023    3.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5042    3.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4007    1.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0939   -0.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1028    5.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5048    5.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6971    0.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3903   -1.5182    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
    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
    1.2990   -0.7500    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
    2.3383   -1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0
  2 14  1  0
  2 15  1  0
  3  7  1  0
  3 10  1  0
  3 11  1  0
  4  5  1  0
  4  9  1  0
  5 19  2  0
  6 16  2  0
  6 17  1  0
  7  8  1  0
  7  9  1  0
  8 12  2  0
  8 13  1  0
 10 14  1  0
 11 15  1  0
 12 16  1  0
 13 17  2  0
 18 19  1  0
 18 20  2  0
 18 21  1  0
 20 23  1  0
 21 24  2  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3198608

   Morpholin-4-yl-pyridin-4-yl-acetic acid [1-p-tolyl-meth-(E)-ylidene]-hydrazide

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: 338.41

Molecular Weight (Monoisotopic): 338.1743

AlogP: 1.91

#Rotatable Bonds: 5

Polar Surface Area: 66.82

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.62

CX Basic pKa: 4.59

CX LogP: 2.01

CX LogD: 2.01

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.67

Np Likeness Score: -1.77

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays