4-(2-(1H-indol-3-yl)-2-oxoethyl)-2H-benzo[b][1,4]oxazin-3(4H)-one

ID: ALA4436231

Chembl Id: CHEMBL4436231

PubChem CID: 155511468

Max Phase: Preclinical

Molecular Formula: C18H14N2O3

Molecular Weight: 306.32

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(CN1C(=O)COc2ccccc21)c1c[nH]c2ccccc12

Standard InChI:  InChI=1S/C18H14N2O3/c21-16(13-9-19-14-6-2-1-5-12(13)14)10-20-15-7-3-4-8-17(15)23-11-18(20)22/h1-9,19H,10-11H2

Standard InChI Key:  HACCNYQVLMTKJL-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4436231

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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: 306.32Molecular Weight (Monoisotopic): 306.1004AlogP: 2.78#Rotatable Bonds: 3
Polar Surface Area: 62.40Molecular Species: NEUTRALHBA: 3HBD: 1
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 13.18CX Basic pKa: CX LogP: 1.95CX LogD: 1.95
Aromatic Rings: 3Heavy Atoms: 23QED Weighted: 0.76Np Likeness Score: -1.08

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