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

ID: ALA4129292

PubChem CID: 145960952

Max Phase: Preclinical

Molecular Formula: C20H19Cl3N4O3

Molecular Weight: 469.76

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COCCCOc1nc(-c2ccc(Cl)c(Cl)c2)n(-c2ccc(NC(=O)CCl)cc2)n1

Standard InChI:  InChI=1S/C20H19Cl3N4O3/c1-29-9-2-10-30-20-25-19(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:  JRMVGBWAFBJVRD-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 30 32  0  0  0  0  0  0  0  0999 V2000
    7.0575  -19.8891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747  -19.8891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1291  -19.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4661  -18.6303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8074  -19.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0323  -18.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8631  -18.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0866  -17.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4786  -18.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6523  -19.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4286  -19.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5769  -20.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7633  -20.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2823  -21.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6137  -21.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4307  -21.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9081  -21.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9066  -18.8610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1333  -22.5275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3206  -22.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8403  -23.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9882  -21.6955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0276  -23.0178    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7010  -18.1061    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0472  -19.7094    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0776  -18.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8552  -17.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0262  -17.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8037  -16.7599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9748  -15.9608    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:

   

   ALA4129292

   ---

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: 4.91

CX LogD: 4.91

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.36

Np Likeness Score: -1.69

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