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ID: ALA4214052
Max Phase: Preclinical
Molecular Formula: C20H17F3N2O4
Molecular Weight: 406.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(Cc1cccc(-n2c(C(N)=O)cc3ccc(OC(F)(F)F)cc32)c1)C(=O)O
Standard InChI: InChI=1S/C20H17F3N2O4/c1-11(19(27)28)7-12-3-2-4-14(8-12)25-16-10-15(29-20(21,22)23)6-5-13(16)9-17(25)18(24)26/h2-6,8-11H,7H2,1H3,(H2,24,26)(H,27,28)
Standard InChI Key: YBZZMPQWPYBANH-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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Associated Targets(non-human)
Mus musculus 284745 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: 406.36 | Molecular Weight (Monoisotopic): 406.1140 | AlogP: 3.89 | #Rotatable Bonds: 6 |
| Polar Surface Area: 94.55 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.17 | CX Basic pKa: | CX LogP: 4.78 | CX LogD: 1.73 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.65 | Np Likeness Score: -0.73 |
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] |
| 2. 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):