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

ID: ALA4129963

PubChem CID: 145962049

Max Phase: Preclinical

Molecular Formula: C17H17ClN4O3S

Molecular Weight: 392.87

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COCCOc1nc(-c2cccs2)n(-c2ccc(NC(=O)CCl)cc2)n1

Standard InChI:  InChI=1S/C17H17ClN4O3S/c1-24-8-9-25-17-20-16(14-3-2-10-26-14)22(21-17)13-6-4-12(5-7-13)19-15(23)11-18/h2-7,10H,8-9,11H2,1H3,(H,19,23)

Standard InChI Key:  BSXMVSQRYNARHI-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
   17.8915  -17.6357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7087  -17.6357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9631  -16.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3001  -16.3768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6414  -16.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4109  -18.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5973  -18.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1163  -18.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4476  -19.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2647  -19.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7421  -19.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7406  -16.6075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3471  -17.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1247  -16.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7312  -17.4514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5088  -17.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9673  -20.2740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1546  -20.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6743  -20.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8222  -19.4421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8616  -20.7643    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.8611  -16.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6082  -15.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7910  -15.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5388  -16.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2002  -17.0886    0.0000 S   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
  1  6  1  0
  3 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  9 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 19 21  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 22  1  0
  5 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4129963

   ---

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: 392.87

Molecular Weight (Monoisotopic): 392.0710

AlogP: 3.20

#Rotatable Bonds: 8

Polar Surface Area: 78.27

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.42

CX LogD: 3.42

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.47

Np Likeness Score: -2.20

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