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

ID: ALA4129194

PubChem CID: 145960729

Max Phase: Preclinical

Molecular Formula: C26H23Cl3N4O4

Molecular Weight: 561.85

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CCl)Nc1ccc(-n2nc(OCCOCCOc3ccccc3)nc2-c2ccc(Cl)c(Cl)c2)cc1

Standard InChI:  InChI=1S/C26H23Cl3N4O4/c27-17-24(34)30-19-7-9-20(10-8-19)33-25(18-6-11-22(28)23(29)16-18)31-26(32-33)37-15-13-35-12-14-36-21-4-2-1-3-5-21/h1-11,16H,12-15,17H2,(H,30,34)

Standard InChI Key:  YQFVSAGACSLMHP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 37 40  0  0  0  0  0  0  0  0999 V2000
    4.9568   -5.8648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7740   -5.8648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0283   -5.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3654   -4.6060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7066   -5.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9315   -4.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7623   -4.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9859   -3.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3779   -4.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5516   -5.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3278   -5.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4761   -6.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6626   -6.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1815   -7.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5129   -7.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3300   -7.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8074   -7.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8059   -4.8367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0326   -8.5031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2199   -8.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7396   -9.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8875   -7.6712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9268   -8.9935    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6002   -4.0818    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9465   -5.6850    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9769   -4.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544   -3.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9218   -2.9896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6984   -2.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8665   -1.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6431   -1.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8111   -0.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5915   -0.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7597    0.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1508    0.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3710    0.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2064   -0.3408    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
 28 27  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4129194

   ---

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: 561.85

Molecular Weight (Monoisotopic): 560.0785

AlogP: 5.89

#Rotatable Bonds: 12

Polar Surface Area: 87.50

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.50

CX LogD: 6.50

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.17

Np Likeness Score: -1.62

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