ID: ALA3979361

Max Phase: Preclinical

Molecular Formula: C24H22F2N4O5S2

Molecular Weight: 548.59

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(NS(C)(=O)=O)cc4)cc23)c1F

Standard InChI:  InChI=1S/C24H22F2N4O5S2/c1-3-10-37(34,35)30-20-9-8-19(25)21(22(20)26)23(31)18-13-28-24-17(18)11-15(12-27-24)14-4-6-16(7-5-14)29-36(2,32)33/h4-9,11-13,29-30H,3,10H2,1-2H3,(H,27,28)

Standard InChI Key:  NEZSZZWQZCSHAP-UHFFFAOYSA-N

Associated Targets(Human)

Serine/threonine-protein kinase A-Raf 405 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Serine/threonine-protein kinase B-raf 11587 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Serine/threonine-protein kinase RAF 4169 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Cytochrome P450 1A2 26471 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Cytochrome P450 2C19 29246 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Cytochrome P450 2C9 32119 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Cytochrome P450 2D6 33882 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Cytochrome P450 3A4 53859 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: 548.59Molecular Weight (Monoisotopic): 548.1000AlogP: 4.26#Rotatable Bonds: 9
Polar Surface Area: 138.09Molecular Species: NEUTRALHBA: 6HBD: 3
#RO5 Violations: 1HBA (Lipinski): 9HBD (Lipinski): 3#RO5 Violations (Lipinski): 1
CX Acidic pKa: 8.82CX Basic pKa: 2.33CX LogP: 2.39CX LogD: 2.38
Aromatic Rings: 4Heavy Atoms: 37QED Weighted: 0.27Np Likeness Score: -1.33

References

1.  (2012)  Compounds and methods for kinase modulation, and indications thereof, 

Source