1-(4-(2-Chloroacetamido)phenyl)-5-(3,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl acetate

ID: ALA4130082

PubChem CID: 145963510

Max Phase: Preclinical

Molecular Formula: C18H13Cl3N4O3

Molecular Weight: 439.69

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)Oc1nc(-c2ccc(Cl)c(Cl)c2)n(-c2ccc(NC(=O)CCl)cc2)n1

Standard InChI:  InChI=1S/C18H13Cl3N4O3/c1-10(26)28-18-23-17(11-2-7-14(20)15(21)8-11)25(24-18)13-5-3-12(4-6-13)22-16(27)9-19/h2-8H,9H2,1H3,(H,22,27)

Standard InChI Key:  BTSFYFYWWSNJNV-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 28 30  0  0  0  0  0  0  0  0999 V2000
    5.8813  -11.7998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6985  -11.7998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9528  -11.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2899  -10.5409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6311  -11.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8560  -10.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6868   -9.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9104   -9.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3024  -10.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4761  -11.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2523  -11.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4006  -12.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5871  -12.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1060  -13.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4374  -13.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2545  -13.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7319  -13.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7304  -10.7716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9571  -14.4381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1444  -14.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6641  -15.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8120  -13.6062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8513  -14.9284    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5247  -10.0168    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8710  -11.6200    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.9014   -9.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6789   -9.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2949   -9.4249    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
 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
 26 28  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4130082

   ---

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: 439.69

Molecular Weight (Monoisotopic): 438.0053

AlogP: 4.34

#Rotatable Bonds: 5

Polar Surface Area: 86.11

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: 4.67

CX LogD: 4.67

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.47

Np Likeness Score: -1.57

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