ID: ALA4092497

Max Phase: Preclinical

Molecular Formula: C25H16FN3O4

Molecular Weight: 441.42

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  COc1c2ccoc2cc2oc(C)c(-c3cc(-c4ccc(F)cc4)c(C#N)c(=N)[nH]3)c(=O)c12

Standard InChI:  InChI=1S/C25H16FN3O4/c1-12-21(23(30)22-20(33-12)10-19-15(7-8-32-19)24(22)31-2)18-9-16(17(11-27)25(28)29-18)13-3-5-14(26)6-4-13/h3-10H,1-2H3,(H2,28,29)

Standard InChI Key:  UKFXLFGOLVTDOY-UHFFFAOYSA-N

Associated Targets(Human)

MAP kinase p38 1586 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

MAP kinase p38 alpha 12866 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

MCF7 126967 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: 441.42Molecular Weight (Monoisotopic): 441.1125AlogP: 5.01#Rotatable Bonds: 3
Polar Surface Area: 116.01Molecular Species: NEUTRALHBA: 6HBD: 2
#RO5 Violations: 1HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski): 1
CX Acidic pKa: 8.55CX Basic pKa: 8.38CX LogP: 2.27CX LogD: 1.79
Aromatic Rings: 5Heavy Atoms: 33QED Weighted: 0.41Np Likeness Score: -0.01

References

1. Amin KM, Syam YM, Anwar MM, Ali HI, Abdel-Ghani TM, Serry AM..  (2017)  Synthesis and molecular docking studies of new furochromone derivatives as p38α MAPK inhibitors targeting human breast cancer MCF-7 cells.,  25  (8): [PMID:28291685] [10.1016/j.bmc.2017.02.065]

Source