Ethyl (E)-6-chloro-3-((2-(2-(3-hydroxyphenyl)acetyl)hydrazineylidene)methyl)-1H-indole-2-carboxylate

ID: ALA4557621

PubChem CID: 155554651

Max Phase: Preclinical

Molecular Formula: C20H18ClN3O4

Molecular Weight: 399.83

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1[nH]c2cc(Cl)ccc2c1/C=N/NC(=O)Cc1cccc(O)c1

Standard InChI:  InChI=1S/C20H18ClN3O4/c1-2-28-20(27)19-16(15-7-6-13(21)10-17(15)23-19)11-22-24-18(26)9-12-4-3-5-14(25)8-12/h3-8,10-11,23,25H,2,9H2,1H3,(H,24,26)/b22-11+

Standard InChI Key:  HXUROWUZGTXHOX-SSDVNMTOSA-N

Molfile:  

 
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   18.4340   -2.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6863   -1.2959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.7803   -2.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3235   -3.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.6688   -3.5588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

  1. Parent:

    ALA4557621

    ---

Associated Targets(Human)

ALOX15 Tchem Arachidonate 15-lipoxygenase (7108 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: 399.83Molecular Weight (Monoisotopic): 399.0986AlogP: 3.40#Rotatable Bonds: 6
Polar Surface Area: 103.78Molecular Species: NEUTRALHBA: 5HBD: 3
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 9.33CX Basic pKa: 0.60CX LogP: 3.62CX LogD: 3.62
Aromatic Rings: 3Heavy Atoms: 28QED Weighted: 0.34Np Likeness Score: -1.12

References

1. van der Vlag R, Guo H, Hapko U, Eleftheriadis N, Monjas L, Dekker FJ, Hirsch AKH..  (2019)  A combinatorial approach for the discovery of drug-like inhibitors of 15-lipoxygenase-1.,  174  [PMID:31026746] [10.1016/j.ejmech.2019.04.021]

Source