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

ID: ALA4129879

PubChem CID: 145962461

Max Phase: Preclinical

Molecular Formula: C19H18Cl2N4O3

Molecular Weight: 421.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COCCOc1nc(-c2ccc(Cl)c(Cl)c2)n(-c2ccc(NC(C)=O)cc2)n1

Standard InChI:  InChI=1S/C19H18Cl2N4O3/c1-12(26)22-14-4-6-15(7-5-14)25-18(13-3-8-16(20)17(21)11-13)23-19(24-25)28-10-9-27-2/h3-8,11H,9-10H2,1-2H3,(H,22,26)

Standard InChI Key:  LOJPNVSBNGEEHN-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 28 30  0  0  0  0  0  0  0  0999 V2000
   16.8473  -18.1722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6645  -18.1722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9189  -17.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2559  -16.9134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5972  -17.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8221  -17.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6529  -16.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8764  -16.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2684  -16.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4421  -17.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2184  -17.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3667  -18.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5531  -18.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0721  -19.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4034  -20.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2205  -20.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6979  -19.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6964  -17.1441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3030  -17.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0805  -17.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6870  -17.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4646  -17.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4908  -16.3892    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.8370  -17.9924    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.9231  -20.8105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1104  -20.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6301  -21.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7780  -19.9786    0.0000 O   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
  9 23  1  0
 10 24  1  0
 15 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4129879

   ---

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: 421.28

Molecular Weight (Monoisotopic): 420.0756

AlogP: 4.22

#Rotatable Bonds: 7

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: 4.32

CX LogD: 4.32

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.58

Np Likeness Score: -1.79

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