C0225963

ID: ALA4514210

Cas Number: 1251680-98-4

PubChem CID: 49663097

Max Phase: Preclinical

Molecular Formula: C20H17ClN4O

Molecular Weight: 364.84

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2ccc3nn(Cc4ccc(Cl)cc4)c(=O)n3n2)cc1C

Standard InChI:  InChI=1S/C20H17ClN4O/c1-13-3-6-16(11-14(13)2)18-9-10-19-23-24(20(26)25(19)22-18)12-15-4-7-17(21)8-5-15/h3-11H,12H2,1-2H3

Standard InChI Key:  LMWLULICCBXDGO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
    0.2917   -0.7475    0.0000 N   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
   -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
   -3.6168   -1.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6203   -2.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9210   -3.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2184   -2.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2150   -1.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2529   -0.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9143   -0.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2590   -3.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    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
    2.5889    0.0182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0872    0.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8208    1.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3207    1.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0514    2.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0518    2.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7825    3.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2823    3.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8669    5.0156    0.0000 Cl  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
    2.0907   -2.3426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12  6  1  0
  9 13  1  0
  5 14  2  3
 14  1  1  0
  2 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 20  2  0
 23 24  1  0
 16 25  1  0
 25  1  1  0
 25 26  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4514210

   2-(4-chlorobenzyl)-6-(3,4-dimethylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3(2H)-one

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 364.84

Molecular Weight (Monoisotopic): 364.1091

AlogP: 3.88

#Rotatable Bonds: 3

Polar Surface Area: 52.19

Molecular Species: ┄

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.41

CX LogD: 5.41

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.55

Np Likeness Score: -1.95

References

1. Johannes Zuegg, Alysha Elliott, Maite Amado, Emma Cowie, Ali Hinton, Geraldine Kaeslin, Angela Kavanagh, Anne Kunert, Gabriell Lowe, Soumya Ramu, Janet Reid, Robin Trauer, Mathilde Desselle, Ruth Neale, Karl Hansford, Mark Blascovich, Matthew Cooper. CO-ADD screening of Karazin Kharkiv National University (Ukraine) compounds,  [10.6019/CHEMBL4513146]

Source

Source(1):

• CO-ADD antimicrobial screening data