US9481668, A6

ID: ALA3919424

PubChem CID: 86306087

Max Phase: Preclinical

Molecular Formula: C27H23FN6O4

Molecular Weight: 514.52

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CCc1c(C(=O)Nc2ccc(Oc3ccnc4cc(OC)c(OC)cc34)c(F)c2)cnn1-c1cncnc1

Standard InChI:  InChI=1S/C27H23FN6O4/c1-4-22-19(14-32-34(22)17-12-29-15-30-13-17)27(35)33-16-5-6-24(20(28)9-16)38-23-7-8-31-21-11-26(37-3)25(36-2)10-18(21)23/h5-15H,4H2,1-3H3,(H,33,35)

Standard InChI Key:  LKMPGZDUBRWDQK-UHFFFAOYSA-N

Molfile:  

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M  END

Associated Targets(Human)

MST1R Tchem Macrophage-stimulating protein receptor (2327 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: 514.52Molecular Weight (Monoisotopic): 514.1765AlogP: 4.97#Rotatable Bonds: 8
Polar Surface Area: 113.28Molecular Species: NEUTRALHBA: 9HBD: 1
#RO5 Violations: 1HBA (Lipinski): 10HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 5.83CX LogP: 3.43CX LogD: 3.42
Aromatic Rings: 5Heavy Atoms: 38QED Weighted: 0.31Np Likeness Score: -1.55

References

1.  (2016)  Quinoline inhibitor of the macrophage stimulating 1 receptor MSTR1, 

Source

Source(1):