(2-(6-(Benzyloxy)-1H-indol-3-yl)-1H-imidazol-4-yl)(3,4,5-trimethoxyphenyl)methanone

ID: ALA4529824

Chembl Id: CHEMBL4529824

PubChem CID: 155545647

Max Phase: Preclinical

Molecular Formula: C28H25N3O5

Molecular Weight: 483.52

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1cc(C(=O)c2c[nH]c(-c3c[nH]c4cc(OCc5ccccc5)ccc34)n2)cc(OC)c1OC

Standard InChI:  InChI=1S/C28H25N3O5/c1-33-24-11-18(12-25(34-2)27(24)35-3)26(32)23-15-30-28(31-23)21-14-29-22-13-19(9-10-20(21)22)36-16-17-7-5-4-6-8-17/h4-15,29H,16H2,1-3H3,(H,30,31)

Standard InChI Key:  JMDFZCCPZWFBIE-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4529824

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Associated Targets(Human)

M14 (47487 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
A-375 (9258 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
WM164 (100 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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: 483.52Molecular Weight (Monoisotopic): 483.1794AlogP: 5.39#Rotatable Bonds: 9
Polar Surface Area: 98.46Molecular Species: NEUTRALHBA: 6HBD: 2
#RO5 Violations: 1HBA (Lipinski): 8HBD (Lipinski): 2#RO5 Violations (Lipinski): 1
CX Acidic pKa: 9.91CX Basic pKa: 3.92CX LogP: 4.92CX LogD: 4.92
Aromatic Rings: 5Heavy Atoms: 36QED Weighted: 0.27Np Likeness Score: -0.16

References

1. Wang Q, Arnst KE, Wang Y, Kumar G, Ma D, White SW, Miller DD, Li W, Li W..  (2019)  Structure-Guided Design, Synthesis, and Biological Evaluation of (2-(1H-Indol-3-yl)-1H-imidazol-4-yl)(3,4,5-trimethoxyphenyl) Methanone (ABI-231) Analogues Targeting the Colchicine Binding Site in Tubulin.,  62  (14): [PMID:31251599] [10.1021/acs.jmedchem.9b00706]

Source