SID103905201

ID: ALA1966799

Cas Number: 66999-63-1

PubChem CID: 324449

Product Number: T177126, Order Now?

Max Phase: Preclinical

Molecular Formula: C6H5ClN4

Molecular Weight: 168.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1nnc2cccc(Cl)n12

Standard InChI:  InChI=1S/C6H5ClN4/c7-4-2-1-3-5-9-10-6(8)11(4)5/h1-3H,(H2,8,10)

Standard InChI Key:  IHZHBWVYQLECGM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 11 12  0  0  0  0  0  0  0  0999 V2000
    1.3556   -2.3479    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0
  2  6  1  0
  2  7  1  0
  2  8  1  0
  3  4  1  0
  3  6  2  0
  4  7  2  0
  5  7  1  0
  6  9  1  0
  8 10  2  0
  9 11  2  0
 10 11  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1966799

   1,2,4-triazolo[4,3-a]pyridin-3-amine, 5-chloro-

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: 168.59

Molecular Weight (Monoisotopic): 168.0203

AlogP: 0.96

#Rotatable Bonds: ┄

Polar Surface Area: 56.21

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.67

CX LogP: -0.03

CX LogD: -0.03

Aromatic Rings: 2

Heavy Atoms: 11

QED Weighted: 0.60

Np Likeness Score: -1.71

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays