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ID: ALA4215835
Max Phase: Preclinical
Molecular Formula: C19H16F3N3O4
Molecular Weight: 407.35
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: CC(CC(=O)O)c1cccc(-n2c(C(N)=O)cc3ccc(OC(F)(F)F)cc32)n1
Standard InChI: InChI=1S/C19H16F3N3O4/c1-10(7-17(26)27)13-3-2-4-16(24-13)25-14-9-12(29-19(20,21)22)6-5-11(14)8-15(25)18(23)28/h2-6,8-10H,7H2,1H3,(H2,23,28)(H,26,27)
Standard InChI Key: FWKHYTJUMWATOO-UHFFFAOYSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: 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: 407.35Molecular Weight (Monoisotopic): 407.1093AlogP: 3.60#Rotatable Bonds: 6Polar Surface Area: 107.44Molecular Species: ACIDHBA: 5HBD: 2#RO5 Violations: 0HBA (Lipinski): 7HBD (Lipinski): 3#RO5 Violations (Lipinski): 0CX Acidic pKa: 3.98CX Basic pKa: 2.49CX LogP: 3.86CX LogD: 0.85Aromatic Rings: 3Heavy Atoms: 29QED Weighted: 0.65Np Likeness Score: -0.84
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 ]
