N2,N2-dibutyl-N3-(2,5-dimethylphenyl)-5,6-dimethylpyrazine-2,3-dicarboxamide

ID: ALA2287361

Chembl Id: CHEMBL2287361

PubChem CID: 76331042

Max Phase: Preclinical

Molecular Formula: C24H34N4O2

Molecular Weight: 410.56

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCCCN(CCCC)C(=O)c1nc(C)c(C)nc1C(=O)Nc1cc(C)ccc1C

Standard InChI:  InChI=1S/C24H34N4O2/c1-7-9-13-28(14-10-8-2)24(30)22-21(25-18(5)19(6)26-22)23(29)27-20-15-16(3)11-12-17(20)4/h11-12,15H,7-10,13-14H2,1-6H3,(H,27,29)

Standard InChI Key:  MUWPRGQIIKDDBP-UHFFFAOYSA-N

Associated Targets(non-human)

Eleusine indica (140 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Lactuca sativa (1092 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 410.56Molecular Weight (Monoisotopic): 410.2682AlogP: 5.00#Rotatable Bonds: 9
Polar Surface Area: 75.19Molecular Species: NEUTRALHBA: 4HBD: 1
#RO5 Violations: 1HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: 13.99CX Basic pKa: CX LogP: 4.64CX LogD: 4.64
Aromatic Rings: 2Heavy Atoms: 30QED Weighted: 0.63Np Likeness Score: -1.44

References

1. TSUDA T, TAMURA J, USDA H, ICHIMOTO I.  (1992)  Synthesis of Esters, Amides, N-Alkylamides and N, N-Dialkylamides of 2, 3-Dimethyl-5-(2, 5-disubstituted phenylaminocarbonyl)-6-pyrazinecarboxylic Acid and Their Phytotoxicity,  17  (4): [10.1584/jpestics.17.4_261]

Source