(E)-N-(1-(3,4-Dichlorobenzyl)-2,3-dioxoindolin-5-yl)but-2-enamide

ID: ALA4441753

Chembl Id: CHEMBL4441753

PubChem CID: 155515719

Max Phase: Preclinical

Molecular Formula: C19H14Cl2N2O3

Molecular Weight: 389.24

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  C/C=C/C(=O)Nc1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(Cl)c(Cl)c1

Standard InChI:  InChI=1S/C19H14Cl2N2O3/c1-2-3-17(24)22-12-5-7-16-13(9-12)18(25)19(26)23(16)10-11-4-6-14(20)15(21)8-11/h2-9H,10H2,1H3,(H,22,24)/b3-2+

Standard InChI Key:  GLMIWZNJYGPYPM-NSCUHMNNSA-N

Alternative Forms

  1. Parent:

    ALA4441753

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Associated Targets(Human)

Granta-519 (47 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Z-138 (387 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
JeKo-1 (376 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Maver1 (85 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: 389.24Molecular Weight (Monoisotopic): 388.0381AlogP: 4.24#Rotatable Bonds: 4
Polar Surface Area: 66.48Molecular Species: NEUTRALHBA: 3HBD: 1
#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: CX LogP: 4.13CX LogD: 4.13
Aromatic Rings: 2Heavy Atoms: 26QED Weighted: 0.63Np Likeness Score: -1.28

References

1. Yu S, Liu Y, Zhang Z, Zhang J, Zhao G..  (2019)  Design, synthesis and biological evaluation of novel 2,3-indolinedione derivatives against mantle cell lymphoma.,  27  (15): [PMID:31229421] [10.1016/j.bmc.2019.06.009]

Source