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(S)-(5-fluoro-1H-indol-2-yl)(1'-(6-methylpyridin-3-yl)spiro[indoline-3,3'-pyrrolidine]-1-yl)methanone ID: ALA1933525
Chembl Id: CHEMBL1933525
PubChem CID: 57403861
Max Phase: Preclinical
Molecular Formula: C26H23FN4O
Molecular Weight: 426.50
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Cc1ccc(N2CC[C@]3(C2)CN(C(=O)c2cc4cc(F)ccc4[nH]2)c2ccccc23)cn1
Standard InChI: InChI=1S/C26H23FN4O/c1-17-6-8-20(14-28-17)30-11-10-26(15-30)16-31(24-5-3-2-4-21(24)26)25(32)23-13-18-12-19(27)7-9-22(18)29-23/h2-9,12-14,29H,10-11,15-16H2,1H3/t26-/m0/s1
Standard InChI Key: HFQQCQMPMIYINM-SANMLTNESA-N
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
Calculated Properties Molecular Weight: 426.50Molecular Weight (Monoisotopic): 426.1856AlogP: 4.82#Rotatable Bonds: 2Polar Surface Area: 52.23Molecular Species: NEUTRALHBA: 3HBD: 1#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 11.93CX Basic pKa: 6.04CX LogP: 3.63CX LogD: 3.61Aromatic Rings: 4Heavy Atoms: 32QED Weighted: 0.50Np Likeness Score: -1.23
References 1. Powell NA, Kohrt JT, Filipski KJ, Kaufman M, Sheehan D, Edmunds JE, Delaney A, Wang Y, Bourbonais F, Lee DY, Schwende F, Sun F, McConnell P, Catana C, Chen H, Ohren J, Perrin LA.. (2012) Novel and selective spiroindoline-based inhibitors of Sky kinase., 22 (1): [PMID:22119469 ] [10.1016/j.bmcl.2011.11.036 ]