3-(2-(1H-indol-3-yl)-2-oxoethyl)-2-oxo-2,3-dihydrobenzo[d]oxazole-5-carbonitrile

ID: ALA4513804

Chembl Id: CHEMBL4513804

PubChem CID: 155539160

Max Phase: Preclinical

Molecular Formula: C18H11N3O3

Molecular Weight: 317.30

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  N#Cc1ccc2oc(=O)n(CC(=O)c3c[nH]c4ccccc34)c2c1

Standard InChI:  InChI=1S/C18H11N3O3/c19-8-11-5-6-17-15(7-11)21(18(23)24-17)10-16(22)13-9-20-14-4-2-1-3-12(13)14/h1-7,9,20H,10H2

Standard InChI Key:  VBYIRIIBJHUIPU-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4513804

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Associated Targets(Human)

CDYL Tchem Chromodomain Y-like protein (97 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CDYL2 Tchem Chromodomain Y-like protein 2 (104 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CDY1 Tchem Testis-specific chromodomain protein Y 1 (56 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CBX7 Tchem Chromobox protein homolog 7 (354 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: 317.30Molecular Weight (Monoisotopic): 317.0800AlogP: 2.83#Rotatable Bonds: 3
Polar Surface Area: 91.79Molecular Species: NEUTRALHBA: 5HBD: 1
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 13.12CX Basic pKa: CX LogP: 2.38CX LogD: 2.38
Aromatic Rings: 4Heavy Atoms: 24QED Weighted: 0.59Np Likeness Score: -1.47

References

1. Yang L, Liu Y, Fan M, Zhu G, Jin H, Liang J, Liu Z, Huang Z, Zhang L..  (2019)  Identification and characterization of benzo[d]oxazol-2(3H)-one derivatives as the first potent and selective small-molecule inhibitors of chromodomain protein CDYL.,  182  [PMID:31494467] [10.1016/j.ejmech.2019.111656]

Source