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ID: ALA4204365
Max Phase: Preclinical
Molecular Formula: C16H13F3N4O4
Molecular Weight: 382.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(=O)c1cc2ccc(OC(F)(F)F)cc2n1-c1cnn(CCC(=O)O)c1
Standard InChI: InChI=1S/C16H13F3N4O4/c17-16(18,19)27-11-2-1-9-5-13(15(20)26)23(12(9)6-11)10-7-21-22(8-10)4-3-14(24)25/h1-2,5-8H,3-4H2,(H2,20,26)(H,24,25)
Standard InChI Key: WYKWDGQGMIYCQD-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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Hepatocyte 2737 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: 382.30 | Molecular Weight (Monoisotopic): 382.0889 | AlogP: 2.30 | #Rotatable Bonds: 6 |
| Polar Surface Area: 112.37 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.82 | CX Basic pKa: 1.65 | CX LogP: 2.30 | CX LogD: -0.96 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.68 | Np Likeness Score: -1.32 |
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):