A-196

ID: ALA4521971

Cas Number: 1982372-88-2

PubChem CID: 117072548

Product Number: A422407, Order Now?

Max Phase: Preclinical

Molecular Formula: C18H16Cl2N4

Molecular Weight: 359.26

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Clc1cc2c(NC3CCCC3)nnc(-c3ccncc3)c2cc1Cl

Standard InChI:  InChI=1S/C18H16Cl2N4/c19-15-9-13-14(10-16(15)20)18(22-12-3-1-2-4-12)24-23-17(13)11-5-7-21-8-6-11/h5-10,12H,1-4H2,(H,22,24)

Standard InChI Key:  ABGOSOMRWSYAOB-UHFFFAOYSA-N

Molfile:  

EOS101498
     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
   -3.8989    1.5002    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9692    3.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9649    4.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2165    5.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7501    5.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -6.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989   -1.5002    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  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  7 11  1  0
  5 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 15 20  1  0
 14 21  2  0
  4 21  1  0
 21 22  1  0
 22 23  2  0
  2 23  1  0
 23 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4521971

   A 196

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: Yes

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 359.26

Molecular Weight (Monoisotopic): 358.0752

AlogP: 5.35

#Rotatable Bonds: 3

Polar Surface Area: 50.70

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.05

CX LogP: 4.21

CX LogD: 4.21

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.68

Np Likeness Score: -1.04

References

1. Maria Kuzikov, Elisa Costanzi, Jeanette Reinshagen, Francesca Esposito, Laura Vangeel, Markus Wolf, Bernhard Ellinger, Carsten Claussen, Gerd Geisslinger, Angela Corona, Daniela Iaconis, Carmine Talarico, Candida Manelfi, Rolando Cannalire, Giulia Rossetti, Jonas Gossen, Simone Albani, Francesco Musiani, Katja Herzog, Yang Ye, Barbara Giabbai, Nicola Demitri, Dirk Jochmans, Steven De Jonghe, Jasper Rymenants, Vincenzo Summa, Enzo Tramontano, Andrea R. Beccari, Pieter Leyssen, Paola Storici, Johan Neyts, Philip Gribbon, and Andrea Zaliani.  (2020)  Identification of inhibitors of SARS-Cov2 M-Pro enzymatic activity using a small molecule repurposing screen,  [10.6019/CHEMBL4495564]

2. Andrea Zaliani, Laura Vangeel, Jeanette Reinshagen, Daniela Iaconis, Maria Kuzikov, Oliver Keminer, Markus Wolf, Bernhard Ellinger, Francesca Esposito, Angela Corona, Enzo Tramontano, Candida Manelfi, Katja Herzog, Dirk Jochmans, Steven De Jonghe, Winston Chiu, Thibault Francken, Joost Schepers, Caroline Collard, Kayvan Abbasi, Carsten Claussen , Vincenzo Summa, Andrea R. Beccari, Johan Neyts, Philip Gribbon and Pieter Leyssen.  (2020)  Cytopathic SARS-Cov2 screening on VERO-E6 cells in a large repurposing effort,  [10.6019/CHEMBL4495565]

3.  (2021)  EUbOPEN Chemogenomics Library wave 1,  [10.6019/CHEMBL4689842]

4. EUbOPEN.  (2022)  EUbOPEN Chemogenomics Library wave 2 - DSF,  [10.6019/CHEMBL5060014]

5. EUbOPEN.  (2023)  Affinity Phenotypic Cellular Literature for EUbOPEN Chemogenomics Library wave 3,  [10.6019/CHEMBL5209897]

6. EUbOPEN.  (2023)  Affinity Biochemical Literature for EUbOPEN Chemogenomics Library wave 3,  [10.6019/CHEMBL5210307]

7. EUbOPEN.  (2023)  Selectivity Literature for EUbOPEN Chemogenomics Library wave 3,  [10.6019/CHEMBL5212743]

Source

Source(3):

• SARS-CoV-2 Screening Data 2020-21
• EUbOPEN Chemogenomic Library
• Literature data from EUbOPEN Chemogenomic Library