N-[2,4-Difluoro-3-(4-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-phenyl]-2,5-difluoro-benzenesulfonamide

ID: ALA3949599

Chembl Id: CHEMBL3949599

PubChem CID: 49779044

Max Phase: Preclinical

Molecular Formula: C21H13F4N3O4S

Molecular Weight: 479.41

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1ccnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4cc(F)ccc4F)c3F)c12

Standard InChI:  InChI=1S/C21H13F4N3O4S/c1-32-15-6-7-26-21-17(15)11(9-27-21)20(29)18-13(24)4-5-14(19(18)25)28-33(30,31)16-8-10(22)2-3-12(16)23/h2-9,28H,1H3,(H,26,27)

Standard InChI Key:  NUVJPYYWCSOJFJ-UHFFFAOYSA-N

Associated Targets(Human)

ARAF Tchem Serine/threonine-protein kinase A-Raf (405 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
BRAF Tclin Serine/threonine-protein kinase B-raf (11587 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
RAF1 Tclin Serine/threonine-protein kinase RAF (4169 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP3A4 Tclin 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

Calculated Properties

Molecular Weight: 479.41Molecular Weight (Monoisotopic): 479.0563AlogP: 4.16#Rotatable Bonds: 6
Polar Surface Area: 101.15Molecular Species: NEUTRALHBA: 5HBD: 2
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 7.55CX Basic pKa: 3.98CX LogP: 3.58CX LogD: 3.38
Aromatic Rings: 4Heavy Atoms: 33QED Weighted: 0.32Np Likeness Score: -1.34

References

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

Source