SID49672226

ID: ALA3212389

PubChem CID: 9583767

Max Phase: Preclinical

Molecular Formula: C16H13ClN4O

Molecular Weight: 312.76

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nc2ccccn2c1C(=O)N/N=C/c1ccccc1Cl

Standard InChI:  InChI=1S/C16H13ClN4O/c1-11-15(21-9-5-4-8-14(21)19-11)16(22)20-18-10-12-6-2-3-7-13(12)17/h2-10H,1H3,(H,20,22)/b18-10+

Standard InChI Key:  FDCOZKYDNKVQKT-VCHYOVAHSA-N

Molfile:  

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
    8.3377   -5.4934    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3877   -3.5218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6552   -2.9294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1277   -4.3539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1855   -2.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7889    0.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0699   -6.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5383   -6.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5974   -4.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0707   -7.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0077   -7.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5400   -8.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0085   -8.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0
  2 10  2  0
  3  7  1  0
  3  8  1  0
  3 11  1  0
  4  8  2  0
  4  9  1  0
  5  6  1  0
  5 10  1  0
  6 18  2  0
  7  9  2  0
  7 10  1  0
  8 12  1  0
  9 15  1  0
 11 13  2  0
 12 14  2  0
 13 14  1  0
 16 17  1  0
 16 18  1  0
 16 19  2  0
 17 20  2  0
 19 21  1  0
 20 22  1  0
 21 22  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3212389

   N'-(2-chlorobenzylidene)-2-methylimidazo[1,2-a]pyridine-3-carbohydrazide

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: 312.76

Molecular Weight (Monoisotopic): 312.0778

AlogP: 3.06

#Rotatable Bonds: 3

Polar Surface Area: 58.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.79

CX Basic pKa: 4.32

CX LogP: 2.40

CX LogD: 2.40

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.60

Np Likeness Score: -2.68

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays