| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4206163
Max Phase: Preclinical
Molecular Formula: C18H14F3N3O4
Molecular Weight: 393.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(=O)c1cc2ccc(OC(F)(F)F)cc2n1-c1ccnc(CCC(=O)O)c1
Standard InChI: InChI=1S/C18H14F3N3O4/c19-18(20,21)28-13-3-1-10-7-15(17(22)27)24(14(10)9-13)12-5-6-23-11(8-12)2-4-16(25)26/h1,3,5-9H,2,4H2,(H2,22,27)(H,25,26)
Standard InChI Key: YTJFXONMFGIZSP-UHFFFAOYSA-N
Associated Targets(Human)
Group X secretory phospholipase A2 219 Activities
Phospholipase A2 group IIA 1079 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Phospholipase A2 group V 238 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Hepatocyte 2737 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: 393.32 | Molecular Weight (Monoisotopic): 393.0936 | AlogP: 3.04 | #Rotatable Bonds: 6 |
| Polar Surface Area: 107.44 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.79 | CX Basic pKa: 6.73 | CX LogP: 1.24 | CX LogD: 0.51 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.67 | Np Likeness Score: -0.96 |
References
| 1. Giordanetto F, Knerr L, Nordberg P, Pettersen D, Selmi N, Beisel HG, de la Motte H, Månsson Å, Dahlström M, Broddefalk J, Saarinen G, Klingegård F, Hurt-Camejo E, Rosengren B, Wikström J, Wågberg M, Brengdahl J, Rohman M, Sandmark J, Åkerud T, Roth RG, Jansen F, Ahlqvist M.. (2018) Design of Selective sPLA2-X Inhibitor (-)-2-{2-[Carbamoyl-6-(trifluoromethoxy)-1H-indol-1-yl]pyridine-2-yl}propanoic Acid., 9 (7): [PMID:30034586] [10.1021/acsmedchemlett.7b00507] |
Source
Source(1):