ID: ALA522759

Max Phase: Preclinical

Molecular Formula: C18H16F3NO4

Molecular Weight: 367.32

Molecule Type: Small molecule

Representations

Synonyms (1): Picoxystrobin
Synonyms from Alternative Forms(1):

Canonical SMILES:  CO/C=C(/C(=O)OC)c1ccccc1COc1cccc(C(F)(F)F)n1

Standard InChI:  InChI=1S/C18H16F3NO4/c1-24-11-14(17(23)25-2)13-7-4-3-6-12(13)10-26-16-9-5-8-15(22-16)18(19,20)21/h3-9,11H,10H2,1-2H3/b14-11+

Standard InChI Key:  IBSNKSODLGJUMQ-SDNWHVSQSA-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: 367.32

Molecular Weight (Monoisotopic): 367.1031

AlogP: 3.84

#Rotatable Bonds: 6

Polar Surface Area: 57.65

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.13

CX LogP: 4.31

CX LogD: 4.31

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.44

Np Likeness Score: -0.55

References

1. Serfling A, Wohlrab J, Deising HB..  (2007)  Treatment of a clinically relevant plant-pathogenic fungus with an agricultural azole causes cross-resistance to medical azoles and potentiates caspofungin efficacy.,  51  (10): [PMID:17620378] [10.1128/aac.00654-07]

2. Guan AY, Liu CL, Li M, Zhang H, Li ZN, Li ZM..  (2011)  Design, synthesis and structure-activity relationship of novel coumarin derivatives.,  67  (6): [PMID:21305686] [10.1002/ps.2103]

3. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays