Standard InChI: InChI=1S/C21H20N2O5/c1-12-8-15-19(16(9-12)28-11-17(24)25)18(20(26)21(22)27)13(2)23(15)10-14-6-4-3-5-7-14/h3-9H,10-11H2,1-2H3,(H2,22,27)(H,24,25)
Standard InChI Key: IAUGVDTWTMEFGP-UHFFFAOYSA-N
Associated Targets(Human)
Phospholipase A2 group 1B 720 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Phospholipase A2 group IIA 1079 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Group IIE secretory phospholipase A2 20 Activities
Group IIE secretory phospholipase A2 19 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Phospholipase A2 group V 31 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Group X secretory phospholipase A2 43 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: 380.40
Molecular Weight (Monoisotopic): 380.1372
AlogP: 2.44
#Rotatable Bonds: 7
Polar Surface Area: 111.62
Molecular Species: ACID
HBA: 5
HBD: 2
#RO5 Violations: 0
HBA (Lipinski): 7
HBD (Lipinski): 3
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 3.63
CX Basic pKa:
CX LogP: 2.76
CX LogD: -0.57
Aromatic Rings: 3
Heavy Atoms: 28
QED Weighted: 0.48
Np Likeness Score: -0.68
References
1.Smart BP, Oslund RC, Walsh LA, Gelb MH.. (2006) The first potent inhibitor of mammalian group X secreted phospholipase A2: elucidation of sites for enhanced binding., 49 (10):[PMID:16686528][10.1021/jm060136t]
