4-((4-methylpiperazin-1-yl)methyl)-N-(4-(2-morpholinoethoxy)naphthalen-1-yl)benzamide

ID: ALA1213923

PubChem CID: 49863687

Max Phase: Preclinical

Molecular Formula: C29H36N4O3

Molecular Weight: 488.63

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CN1CCN(Cc2ccc(C(=O)Nc3ccc(OCCN4CCOCC4)c4ccccc34)cc2)CC1

Standard InChI:  InChI=1S/C29H36N4O3/c1-31-12-14-33(15-13-31)22-23-6-8-24(9-7-23)29(34)30-27-10-11-28(26-5-3-2-4-25(26)27)36-21-18-32-16-19-35-20-17-32/h2-11H,12-22H2,1H3,(H,30,34)

Standard InChI Key:  XIWBIVHGXQNDRO-UHFFFAOYSA-N

Molfile:  

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M  END

Associated Targets(Human)

BRAF Tclin Serine/threonine-protein kinase B-raf (11587 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MAPK14 Tchem MAP kinase p38 alpha (12866 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Abl1 Tyrosine-protein kinase ABL (212 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: 488.63Molecular Weight (Monoisotopic): 488.2787AlogP: 3.55#Rotatable Bonds: 8
Polar Surface Area: 57.28Molecular Species: NEUTRALHBA: 6HBD: 1
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 7.88CX LogP: 3.49CX LogD: 2.81
Aromatic Rings: 3Heavy Atoms: 36QED Weighted: 0.52Np Likeness Score: -1.48

References

1. Dietrich J, Hulme C, Hurley LH..  (2010)  The design, synthesis, and evaluation of 8 hybrid DFG-out allosteric kinase inhibitors: a structural analysis of the binding interactions of Gleevec, Nexavar, and BIRB-796.,  18  (15): [PMID:20621496] [10.1016/j.bmc.2010.05.063]

Source