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4,7-Dichloro-3-(2-(4-(dimethylamino)phenyl)-2-oxoethyl)-3-hydroxyindolin-2-one

ID: ALA3360409

Chembl Id: CHEMBL3360409

PubChem CID: 71811891

Max Phase: Preclinical

Molecular Formula: C18H16Cl2N2O3

Molecular Weight: 379.24

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CN(C)c1ccc(C(=O)CC2(O)C(=O)Nc3c(Cl)ccc(Cl)c32)cc1

Standard InChI:  InChI=1S/C18H16Cl2N2O3/c1-22(2)11-5-3-10(4-6-11)14(23)9-18(25)15-12(19)7-8-13(20)16(15)21-17(18)24/h3-8,25H,9H2,1-2H3,(H,21,24)

Standard InChI Key:  VOCLXCQELMHFCI-UHFFFAOYSA-N

Associated Targets(Human)

EWSR1 Tbio Friend leukemia integration 1 transcription factor (Proto-oncogene Fli-1)/RNA-binding protein EWS (19 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

Calculated Properties

Molecular Weight: 379.24Molecular Weight (Monoisotopic): 378.0538AlogP: 3.47#Rotatable Bonds: 4
Polar Surface Area: 69.64Molecular Species: NEUTRALHBA: 4HBD: 2
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 10.91CX Basic pKa: 3.38CX LogP: 3.22CX LogD: 3.22
Aromatic Rings: 2Heavy Atoms: 25QED Weighted: 0.80Np Likeness Score: -0.41

References

1. Tosso PN, Kong Y, Scher L, Cummins R, Schneider J, Rahim S, Holman KT, Toretsky J, Wang K, Üren A, Brown ML..  (2014)  Synthesis and structure-activity relationship studies of small molecule disruptors of EWS-FLI1 interactions in Ewing's sarcoma.,  57  (24): [PMID:25432018] [10.1021/jm501372p]

Source