N2-(2,5-dimethylphenyl)-5,6-dimethyl-N3,N3-dipropylpyrazine-2,3-dicarboxamide

ID: ALA2287360

Chembl Id: CHEMBL2287360

PubChem CID: 76334627

Max Phase: Preclinical

Molecular Formula: C22H30N4O2

Molecular Weight: 382.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCN(CCC)C(=O)c1nc(C)c(C)nc1C(=O)Nc1cc(C)ccc1C

Standard InChI:  InChI=1S/C22H30N4O2/c1-7-11-26(12-8-2)22(28)20-19(23-16(5)17(6)24-20)21(27)25-18-13-14(3)9-10-15(18)4/h9-10,13H,7-8,11-12H2,1-6H3,(H,25,27)

Standard InChI Key:  DACKOIKCCZEVQG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2287360

   2-N-(2,5-dimethylphenyl)-5,6-dimethyl-3-N,3-N-dipropylpyrazine-2,3-dicarboxamide

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: 382.51

Molecular Weight (Monoisotopic): 382.2369

AlogP: 4.22

#Rotatable Bonds: 7

Polar Surface Area: 75.19

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.99

CX Basic pKa:

CX LogP: 3.75

CX LogD: 3.75

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.78

Np Likeness Score: -1.62

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

Source(1):

• Scientific Literature