N-((2-(6-(4-(1H-indazol-3-yl)benzamido)hexylamino)-2-oxoethyl)(isobutyl)carbamoyl)-6-methoxy-2,3-dihydrobenzo[b][1,4]dioxine-2-carboxamide

ID: ALA3393604

PubChem CID: 118725554

Max Phase: Preclinical

Molecular Formula: C37H44N6O7

Molecular Weight: 684.79

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c1)OCC(C(=O)NC(=O)N(CC(=O)NCCCCCCNC(=O)c1ccc(-c3n[nH]c4ccccc34)cc1)CC(C)C)O2

Standard InChI:  InChI=1S/C37H44N6O7/c1-24(2)21-43(37(47)40-36(46)32-23-49-31-20-27(48-3)16-17-30(31)50-32)22-33(44)38-18-8-4-5-9-19-39-35(45)26-14-12-25(13-15-26)34-28-10-6-7-11-29(28)41-42-34/h6-7,10-17,20,24,32H,4-5,8-9,18-19,21-23H2,1-3H3,(H,38,44)(H,39,45)(H,41,42)(H,40,46,47)

Standard InChI Key:  MBZXMVKLFZXZRB-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

  1. Parent:

    ALA3393604

    ---

Associated Targets(Human)

MAPK10 Tchem c-Jun N-terminal kinase 3 (3396 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MAPK8 Tchem c-Jun N-terminal kinase 1 (5038 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
LRRK2 Tchem Leucine-rich repeat serine/threonine-protein kinase 2 (6390 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MAPK9 Tchem c-Jun N-terminal kinase 2 (4655 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Mapk10 c-Jun N-terminal kinase 3 (129 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: 684.79Molecular Weight (Monoisotopic): 684.3271AlogP: 4.68#Rotatable Bonds: 15
Polar Surface Area: 163.98Molecular Species: NEUTRALHBA: 8HBD: 4
#RO5 Violations: 1HBA (Lipinski): 13HBD (Lipinski): 4#RO5 Violations (Lipinski): 2
CX Acidic pKa: 10.46CX Basic pKa: 1.65CX LogP: 4.15CX LogD: 4.15
Aromatic Rings: 4Heavy Atoms: 50QED Weighted: 0.13Np Likeness Score: -0.97

References

1. Koch P, Gehringer M, Laufer SA..  (2015)  Inhibitors of c-Jun N-terminal kinases: an update.,  58  (1): [PMID:25415535] [10.1021/jm501212r]

Source