Standard InChI: InChI=1S/C20H20N4O3S/c1-26-12-17(19(25)27-2)16-11-7-6-10-15(16)13-28-20-23-22-18(24(20)21)14-8-4-3-5-9-14/h3-12H,13,21H2,1-2H3/b17-12+
Standard InChI Key: AMWQONZQPHJXBH-SFQUDFHCSA-N
Associated Targets(non-human)
Colletotrichum gossypii 62 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Dothiorella gregaria 66 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Fusarium graminearum 1554 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Botrytis 43 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Rhizoctonia solani 2251 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Fusarium oxysporum 3998 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
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
Drug Indications
MESH ID
MESH Heading
EFO IDs
EFO Terms
Max Phase for Indication
References
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Properties
Molecular Weight: 396.47
Molecular Weight (Monoisotopic): 396.1256
AlogP: 3.11
#Rotatable Bonds: 7
Polar Surface Area: 92.26
Molecular Species: NEUTRAL
HBA: 8
HBD: 1
#RO5 Violations: 0
HBA (Lipinski): 7
HBD (Lipinski): 2
#RO5 Violations (Lipinski): 0
CX Acidic pKa:
CX Basic pKa: 1.65
CX LogP: 3.02
CX LogD: 3.02
Aromatic Rings: 3
Heavy Atoms: 28
QED Weighted: 0.22
Np Likeness Score: -1.17
References
1.Huang W, Zhao PL, Liu CL, Chen Q, Liu ZM, Yang GF.. (2007) Design, synthesis, and fungicidal activities of new strobilurin derivatives., 55 (8):[PMID:17371044][10.1021/jf0632987]
