ID: ALA2287376

Max Phase: Preclinical

Molecular Formula: C19H24N4O2

Molecular Weight: 340.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(C)c(NC(=O)c2nc(C)c(C)nc2C(=O)NC(C)C)c1

Standard InChI:  InChI=1S/C19H24N4O2/c1-10(2)20-18(24)16-17(22-14(6)13(5)21-16)19(25)23-15-9-11(3)7-8-12(15)4/h7-10H,1-6H3,(H,20,24)(H,23,25)

Standard InChI Key:  ULSFUYGYCUXGNW-UHFFFAOYSA-N

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

Properties

Molecular Weight: 340.43

Molecular Weight (Monoisotopic): 340.1899

AlogP: 3.10

#Rotatable Bonds: 4

Polar Surface Area: 83.98

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.91

CX Basic pKa:

CX LogP: 2.54

CX LogD: 2.54

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.90

Np Likeness Score: -1.50

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