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ID: ALA4176544
Max Phase: Preclinical
Molecular Formula: C19H15F3N2O3
Molecular Weight: 376.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(=O)c1cc2ccc(C(F)(F)F)cc2n1-c1cccc(CCC(=O)O)c1
Standard InChI: InChI=1S/C19H15F3N2O3/c20-19(21,22)13-6-5-12-9-16(18(23)27)24(15(12)10-13)14-3-1-2-11(8-14)4-7-17(25)26/h1-3,5-6,8-10H,4,7H2,(H2,23,27)(H,25,26)
Standard InChI Key: PAZIMPXGOOSMCS-UHFFFAOYSA-N
Associated Targets(Human)
Group X secretory phospholipase A2 219 Activities
Phospholipase A2 group IIA 1079 Activities
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Phospholipase A2 group V 238 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 376.33 | Molecular Weight (Monoisotopic): 376.1035 | AlogP: 3.77 | #Rotatable Bonds: 5 |
| Polar Surface Area: 85.32 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.18 | CX Basic pKa: | CX LogP: 3.68 | CX LogD: 0.64 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.71 | Np Likeness Score: -0.92 |
References
| 1. Knerr L, Giordanetto F, Nordberg P, Pettersen D, Selmi N, Beisel HG, de la Motte H, Olsson T, Perkins TDJ, Herslöf M, Månsson Å, Dahlström M, Starke I, Broddefalk J, Saarinen G, Klingegård F, Hurt-Camejo E, Rosengren B, Brengdahl J, Jansen F, Rohman M, Sandmark J, Hallberg K, Åkerud T, Roth RG, Ahlqvist M.. (2018) Discovery of a Series of Indole-2 Carboxamides as Selective Secreted Phospholipase A2 Type X (sPLA2-X) Inhibitors., 9 (7): [PMID:30034585] [10.1021/acsmedchemlett.7b00505] |
Source
Source(1):