6-Chloro-N-ethyl-N'-isopropyl-[1,3,5]triazine-2,4-diamine

ID: ALA15063

Chembl Id: CHEMBL15063

Cas Number: 1912-24-9

PubChem CID: 2256

Product Number: A114432M

Max Phase: Preclinical

Molecular Formula: C8H14ClN5

Molecular Weight: 215.69

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Atrazine | atrazine|1912-24-9|Gesaprim|Oleogesaprim|Aktikon|Atranex|Chromozin|Atazinax|Atrasine|Gesoprim|Hungazin|Strazine|Aatrex|Argezin|Atrazin|Cyazin|Inakor|Pitezin|Primaze|Radazin|Vectal|Zeazin|Zeazine|Wonuk|Cekuzina-T|Actinite PK|Aktinit A|Atratol A|Aktikon PK|Crisatrina|Crisazine|Weedex A|Akticon|Atrataf|Fenamin|Fenamine|Fenatrol|Griffex|Primatol|Radizin|Aatram|Atred|Atrex|Candex|Zeapos|Primatol A|Hungazin PK|Aatrex nine-O|Aktinit PK|Herbatoxol|Vectal SC|Atratol|Zeopos|Farmco atrazine|AatrShow More⌵

Canonical SMILES:  CCNc1nc(Cl)nc(NC(C)C)n1

Standard InChI:  InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)

Standard InChI Key:  MXWJVTOOROXGIU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA15063

   ATRAZINE

Molecule Features

Natural Product: Yes

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: 215.69

Molecular Weight (Monoisotopic): 215.0938

AlogP: 1.78

#Rotatable Bonds: 4

Polar Surface Area: 62.73

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.20

CX LogP: 2.20

CX LogD: 2.20

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.80

Np Likeness Score: -1.09

References

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27. 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]

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Source

Source(4):

• Scientific Literature
• PubChem BioAssays
• SARS-CoV-2 Screening Data 2020-21
• EU-OPENSCREEN dataset