SID162403627

ID: ALA3188346

PubChem CID: 136270355

Max Phase: Preclinical

Molecular Formula: C18H22ClN5

Molecular Weight: 343.86

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=C1Nc2cc(-c3ccc(Cl)cc3)nn2C(NCCN(C)C)=C1C

Standard InChI:  InChI=1S/C18H22ClN5/c1-12-13(2)21-17-11-16(14-5-7-15(19)8-6-14)22-24(17)18(12)20-9-10-23(3)4/h5-8,11,20-21H,2,9-10H2,1,3-4H3

Standard InChI Key:  HYXCHUSYVQQMBQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4457   -1.0834    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5552   -0.8071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0352   -0.6392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0265   -1.6197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0319    0.0054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9799    1.0780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5552   -1.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0265   -0.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2790   -1.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4924   -0.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0352   -1.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4924   -1.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8207   -1.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0861   -1.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0915   -0.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9582   -0.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9582   -1.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5032    0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6332   -1.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6332   -0.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9041   -1.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5086    0.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4457    0.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9853    1.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0
  2  3  1  0
  2  7  1  0
  2  8  1  0
  3  9  2  0
  4  7  1  0
  4 12  1  0
  5  8  1  0
  5 18  1  0
  6 22  1  0
  6 23  1  0
  6 24  1  0
  7 11  2  0
  8 10  2  0
  9 11  1  0
  9 13  1  0
 10 12  1  0
 10 16  1  0
 12 17  2  0
 13 14  2  0
 13 15  1  0
 14 19  1  0
 15 20  2  0
 18 22  1  0
 19 21  2  0
 20 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3188346

   ---

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: 343.86

Molecular Weight (Monoisotopic): 343.1564

AlogP: 3.48

#Rotatable Bonds: 5

Polar Surface Area: 45.12

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.99

CX LogP: 3.29

CX LogD: 1.69

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.87

Np Likeness Score: -1.15

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays