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

ID: ALA549766

Chembl Id: CHEMBL549766

Max Phase: Preclinical

Molecular Formula: C26H21N3O4

Molecular Weight: 439.47

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1cc(C(=O)Nc2cccc3cccnc23)ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2C1

Standard InChI:  InChI=1S/C26H21N3O4/c1-33-20-13-17(24(30)28-18-6-2-4-14-5-3-11-27-23(14)18)9-10-19(20)29-25(31)21-15-7-8-16(12-15)22(21)26(29)32/h2-11,13,15-16,21-22H,12H2,1H3,(H,28,30)/t15-,16+,21-,22+

Standard InChI Key:  QXFYYTSDNCQFTQ-NLZGTENKSA-N

Alternative Forms

  1. Parent:

    ALA549766

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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: 439.47Molecular Weight (Monoisotopic): 439.1532AlogP: 3.81#Rotatable Bonds: 4
Polar Surface Area: 88.60Molecular Species: NEUTRALHBA: 5HBD: 1
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 3.41CX LogP: 2.80CX LogD: 2.80
Aromatic Rings: 3Heavy Atoms: 33QED Weighted: 0.49Np Likeness Score: -1.15

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