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

ID: ALA4130105

PubChem CID: 141496159

Max Phase: Preclinical

Molecular Formula: C16H11Cl3N4O2

Molecular Weight: 397.65

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CCl)Nc1ccc(-n2nc(O)nc2-c2ccc(Cl)c(Cl)c2)cc1

Standard InChI:  InChI=1S/C16H11Cl3N4O2/c17-8-14(24)20-10-2-4-11(5-3-10)23-15(21-16(25)22-23)9-1-6-12(18)13(19)7-9/h1-7H,8H2,(H,20,24)(H,22,25)

Standard InChI Key:  OJWVXXDFDKSEGH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
   29.5633  -19.2453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.3805  -19.2453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.6349  -18.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9719  -17.9865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.3132  -18.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5381  -18.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3689  -17.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5924  -17.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9844  -17.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1581  -18.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9344  -18.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0827  -19.9028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2691  -19.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7881  -20.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1194  -21.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9365  -21.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4139  -20.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4124  -18.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6391  -21.8836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.8264  -21.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3461  -22.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4940  -21.0517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5334  -22.3740    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   26.2068  -17.4623    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   26.5530  -19.0655    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
 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
M  END

Alternative Forms

1. Parent:

   

   ALA4130105

   ---

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: 397.65

Molecular Weight (Monoisotopic): 395.9948

AlogP: 4.12

#Rotatable Bonds: 4

Polar Surface Area: 80.04

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.85

CX Basic pKa: ┄

CX LogP: 4.76

CX LogD: 4.12

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.65

Np Likeness Score: -1.76

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