ID: ALA2088579

Max Phase: Preclinical

Molecular Formula: C26H21F2N3O3

Molecular Weight: 461.47

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  C=Cc1ccc(C(=O)NCCC)cc1-c1c(=O)ccn2nc(Oc3ccc(F)cc3F)ccc12

Standard InChI:  InChI=1S/C26H21F2N3O3/c1-3-12-29-26(33)17-6-5-16(4-2)19(14-17)25-21-8-10-24(30-31(21)13-11-22(25)32)34-23-9-7-18(27)15-20(23)28/h4-11,13-15H,2-3,12H2,1H3,(H,29,33)

Standard InChI Key:  VXUOIUMRQLTQKG-UHFFFAOYSA-N

Associated Targets(Human)

THP-1 11052 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Blood 2950 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

MAP kinase p38 alpha 297 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

MAP kinase p38 beta 37 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

Properties

Molecular Weight: 461.47Molecular Weight (Monoisotopic): 461.1551AlogP: 5.21#Rotatable Bonds: 7
Polar Surface Area: 72.70Molecular Species: NEUTRALHBA: 5HBD: 1
#RO5 Violations: 1HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: CX LogP: 4.80CX LogD: 4.80
Aromatic Rings: 4Heavy Atoms: 34QED Weighted: 0.41Np Likeness Score: -1.29

References

1. Tynebor RM, Chen MH, Natarajan SR, O'Neill EA, Thompson JE, Fitzgerald CE, O'Keefe SJ, Doherty JB..  (2012)  Synthesis and biological activity of pyridopyridazin-6-one p38α MAP kinase inhibitors. Part 2.,  22  (18): [PMID:22901390] [10.1016/j.bmcl.2012.07.035]

Source