2-Chloro-N-(4-(5-(3,4-dichlorophenyl)-3-(2-ethoxyethoxy)-1H-1,2,4-triazol-1-yl)phenyl)acetamide

ID: ALA4129680

PubChem CID: 145961587

Max Phase: Preclinical

Molecular Formula: C20H19Cl3N4O3

Molecular Weight: 469.76

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOCCOc1nc(-c2ccc(Cl)c(Cl)c2)n(-c2ccc(NC(=O)CCl)cc2)n1

Standard InChI:  InChI=1S/C20H19Cl3N4O3/c1-2-29-9-10-30-20-25-19(13-3-8-16(22)17(23)11-13)27(26-20)15-6-4-14(5-7-15)24-18(28)12-21/h3-8,11H,2,9-10,12H2,1H3,(H,24,28)

Standard InChI Key:  YYWOTQQBQQFPRV-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 30 32  0  0  0  0  0  0  0  0999 V2000
   17.9699   -4.3006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7871   -4.3006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0415   -3.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3785   -3.0418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7198   -3.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9447   -3.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7755   -2.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9990   -2.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3910   -2.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5647   -3.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3410   -3.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4893   -4.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6757   -4.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1947   -5.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5260   -6.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3431   -6.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8205   -5.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8190   -3.2724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0457   -6.9389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2330   -6.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7527   -7.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9006   -6.1070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9400   -7.4293    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.6134   -2.5176    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.9596   -4.1208    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.9900   -2.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7676   -2.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9386   -1.4228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7161   -1.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8872   -0.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  5  6  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  1 12  1  0
  3 18  1  0
 15 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 21 23  1  0
  9 24  1  0
 10 25  1  0
 18 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4129680

   ---

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: 469.76

Molecular Weight (Monoisotopic): 468.0523

AlogP: 4.83

#Rotatable Bonds: 9

Polar Surface Area: 78.27

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.21

CX LogD: 5.21

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.36

Np Likeness Score: -1.88

References

1. Wu G, Wang H, Zhou W, Zeng B, Mo W, Zhu K, Liu R, Zhou J, Chen C, Chen H..  (2018)  Synthesis and structure-activity relationship studies of MI-2 analogues as MALT1 inhibitors.,  26  (12): [PMID:29751989] [10.1016/j.bmc.2018.04.059]

Source

Source(1):

• Scientific Literature