SID26531961

ID: ALA1517979

PubChem CID: 9566216

Max Phase: Preclinical

Molecular Formula: C14H14Cl2N4

Molecular Weight: 309.20

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)c1ccc(/C=N/Nc2c(Cl)cncc2Cl)cc1

Standard InChI:  InChI=1S/C14H14Cl2N4/c1-20(2)11-5-3-10(4-6-11)7-18-19-14-12(15)8-17-9-13(14)16/h3-9H,1-2H3,(H,17,19)/b18-7+

Standard InChI Key:  DZXOUGCEFLOURP-CNHKJKLMSA-N

Molfile:  

     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.1324   -5.2700    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5613   -2.7950    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1324   -3.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2758   -4.8575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1324   -2.7950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4179    0.9175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8469   -4.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8469   -4.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5613   -3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5613   -5.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2758   -4.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4179   -1.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4179    0.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4179   -2.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2966   -1.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1324   -1.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2966   -0.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1324   -0.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2966    1.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1324    1.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0
  2  9  1  0
  3  5  1  0
  3  7  1  0
  4 10  2  0
  4 11  1  0
  5 14  2  0
  6 13  1  0
  6 19  1  0
  6 20  1  0
  7  8  2  0
  7  9  1  0
  8 10  1  0
  9 11  2  0
 12 14  1  0
 12 15  2  0
 12 16  1  0
 13 17  2  0
 13 18  1  0
 15 17  1  0
 16 18  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1517979

   CID 9566216

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: 309.20

Molecular Weight (Monoisotopic): 308.0596

AlogP: 3.90

#Rotatable Bonds: 4

Polar Surface Area: 40.52

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.59

CX LogP: 3.90

CX LogD: 3.88

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.69

Np Likeness Score: -1.60

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays