ID: ALA2287372

Max Phase: Preclinical

Molecular Formula: C21H28N4O2

Molecular Weight: 368.48

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C21H28N4O2/c1-12(2)9-10-22-20(26)18-19(24-16(6)15(5)23-18)21(27)25-17-11-13(3)7-8-14(17)4/h7-8,11-12H,9-10H2,1-6H3,(H,22,26)(H,25,27)

Standard InChI Key:  MIOOXNLKTPDCGF-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: 368.48

Molecular Weight (Monoisotopic): 368.2212

AlogP: 3.74

#Rotatable Bonds: 6

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: 11.79

CX Basic pKa:

CX LogP: 3.38

CX LogD: 3.38

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.81

Np Likeness Score: -1.31

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