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

ID: ALA4129543

PubChem CID: 145963488

Max Phase: Preclinical

Molecular Formula: C19H17Cl3N4O3

Molecular Weight: 455.73

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COCCOc1nc(-c2ccc(Cl)cc2Cl)n(-c2ccc(NC(=O)CCl)cc2)n1

Standard InChI:  InChI=1S/C19H17Cl3N4O3/c1-28-8-9-29-19-24-18(15-7-2-12(21)10-16(15)22)26(25-19)14-5-3-13(4-6-14)23-17(27)11-20/h2-7,10H,8-9,11H2,1H3,(H,23,27)

Standard InChI Key:  PRNKBOIALRRCMW-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 29 31  0  0  0  0  0  0  0  0999 V2000
   36.9015  -18.1722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.7187  -18.1722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.9731  -17.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3101  -16.9134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.6514  -17.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8763  -17.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7071  -16.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9306  -16.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3226  -16.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4963  -17.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2726  -17.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4209  -18.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6073  -18.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1263  -19.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4576  -20.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2747  -20.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7521  -19.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7506  -17.1441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.3572  -17.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1347  -17.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7412  -17.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.5188  -17.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9773  -20.8105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.1646  -20.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6843  -21.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8322  -19.9786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.8716  -21.3009    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   36.3147  -15.7988    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   33.5450  -16.3892    0.0000 Cl  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
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 15 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 25 27  1  0
  7 28  1  0
  9 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4129543

   ---

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: 455.73

Molecular Weight (Monoisotopic): 454.0366

AlogP: 4.44

#Rotatable Bonds: 8

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: 4.85

CX LogD: 4.85

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.40

Np Likeness Score: -1.83

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