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ID: ALA4203027
Max Phase: Preclinical
Molecular Formula: C20H18F3N3O4
Molecular Weight: 421.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(Cc1cccc(-n2c(C(N)=O)cc3ccc(OC(F)(F)F)cc32)n1)C(=O)O
Standard InChI: InChI=1S/C20H18F3N3O4/c1-2-11(19(28)29)8-13-4-3-5-17(25-13)26-15-10-14(30-20(21,22)23)7-6-12(15)9-16(26)18(24)27/h3-7,9-11H,2,8H2,1H3,(H2,24,27)(H,28,29)
Standard InChI Key: PVKYTTHZBVOPMK-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: 421.38 | Molecular Weight (Monoisotopic): 421.1249 | AlogP: 3.68 | #Rotatable Bonds: 7 |
| 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: 4.01 | CX Basic pKa: 2.56 | CX LogP: 4.28 | CX LogD: 1.30 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.61 | Np Likeness Score: -0.91 |
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):