4-((1R,2S,6R,7S)-3,5-Dioxo-4-aza-tricyclo[5.2.1.0*2,6*]dec-8-en-4-yl)-3-methyl-N-quinolin-8-yl-benzamide

ID: ALA559290

Chembl Id: CHEMBL559290

Max Phase: Preclinical

Molecular Formula: C26H21N3O3

Molecular Weight: 423.47

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1cc(C(=O)Nc2cccc3cccnc23)ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2C1

Standard InChI:  InChI=1S/C26H21N3O3/c1-14-12-18(24(30)28-19-6-2-4-15-5-3-11-27-23(15)19)9-10-20(14)29-25(31)21-16-7-8-17(13-16)22(21)26(29)32/h2-12,16-17,21-22H,13H2,1H3,(H,28,30)/t16-,17+,21-,22+

Standard InChI Key:  UCLYABWWJWNQNB-NEAWWFDSSA-N

Alternative Forms

  1. Parent:

    ALA559290

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Associated Targets(Human)

WNT3 Tchem Proto-oncogene protein Wnt-3 (144 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: 423.47Molecular Weight (Monoisotopic): 423.1583AlogP: 4.11#Rotatable Bonds: 3
Polar Surface Area: 79.37Molecular Species: NEUTRALHBA: 4HBD: 1
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 3.41CX LogP: 3.47CX LogD: 3.47
Aromatic Rings: 3Heavy Atoms: 32QED Weighted: 0.51Np Likeness Score: -1.30

References

1. Lu J, Ma Z, Hsieh JC, Fan CW, Chen B, Longgood JC, Williams NS, Amatruda JF, Lum L, Chen C..  (2009)  Structure-activity relationship studies of small-molecule inhibitors of Wnt response.,  19  (14): [PMID:19410457] [10.1016/j.bmcl.2009.04.040]

Source