(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)

Syk Syk protein (40 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 426.50Molecular Weight (Monoisotopic): 426.1856AlogP: 4.82#Rotatable Bonds: 2
Polar 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: 3.61
Aromatic 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]

Source