ID: ALA2286350

Max Phase: Preclinical

Molecular Formula: C18H23N3O4

Molecular Weight: 345.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=CCCCOC(=O)C(CC)N(Cc1ccco1)C(=O)n1ccnc1

Standard InChI:  InChI=1S/C18H23N3O4/c1-3-5-6-11-25-17(22)16(4-2)21(13-15-8-7-12-24-15)18(23)20-10-9-19-14-20/h3,7-10,12,14,16H,1,4-6,11,13H2,2H3

Standard InChI Key:  WBTYBAGIHOISOQ-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: 345.40

Molecular Weight (Monoisotopic): 345.1689

AlogP: 3.23

#Rotatable Bonds: 9

Polar Surface Area: 77.57

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.55

CX LogP: 2.25

CX LogD: 2.25

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.40

Np Likeness Score: -0.81

References

1. TAKENAKA M, NISHIMURA T, HAYASHI K.  (2001)  Enantioselective Antifungal Activity of Pefurazoate against Pathogens of Rice Seed Diseases,  26  (4): [10.1584/jpestics.26.347]

2. TAKENAKA M, KIMURA S, TANAKA T, WADA T.  (1992)  Chiral Synthesis of Pefurazoate Enantiomers and Their Antifungal Activity to Gibberella fujikuroi,  17  (4): [10.1584/jpestics.17.4_205]

Source

Source(1):

• Scientific Literature