ID: ALA2287373

Max Phase: Preclinical

Molecular Formula: C20H26N4O2

Molecular Weight: 354.45

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C20H26N4O2/c1-7-13(4)21-19(25)17-18(23-15(6)14(5)22-17)20(26)24-16-10-11(2)8-9-12(16)3/h8-10,13H,7H2,1-6H3,(H,21,25)(H,24,26)

Standard InChI Key:  XGUUUFAZHKYGHN-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: 354.45

Molecular Weight (Monoisotopic): 354.2056

AlogP: 3.49

#Rotatable Bonds: 5

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: 3.06

CX LogD: 3.06

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.86

Np Likeness Score: -1.58

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