2-(4-(4-chlorophenyl)piperazin-1-yl)-2-oxo-N-(2-oxoindolin-5-yl)acetamide

ID: ALA4451476

Chembl Id: CHEMBL4451476

PubChem CID: 25258482

Max Phase: Preclinical

Molecular Formula: C20H19ClN4O3

Molecular Weight: 398.85

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C1Cc2cc(NC(=O)C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2N1

Standard InChI:  InChI=1S/C20H19ClN4O3/c21-14-1-4-16(5-2-14)24-7-9-25(10-8-24)20(28)19(27)22-15-3-6-17-13(11-15)12-18(26)23-17/h1-6,11H,7-10,12H2,(H,22,27)(H,23,26)

Standard InChI Key:  KWGVEBNVVWUMQT-UHFFFAOYSA-N

Associated Targets(non-human)

Grin2b Glutamate [NMDA] receptor subunit epsilon 2 (915 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Grin2b Glutamate [NMDA] receptor subunit epsilon 2 (68 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Rattus norvegicus (775804 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: 398.85Molecular Weight (Monoisotopic): 398.1146AlogP: 2.12#Rotatable Bonds: 2
Polar Surface Area: 81.75Molecular Species: NEUTRALHBA: 4HBD: 2
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 11.25CX Basic pKa: 2.69CX LogP: 2.25CX LogD: 2.25
Aromatic Rings: 2Heavy Atoms: 28QED Weighted: 0.76Np Likeness Score: -1.89

References

1. Anan K, Masui M, Tazawa A, Tomida M, Haga Y, Kume M, Yamamoto S, Shinohara S, Tsuji H, Shimada S, Yagi S, Hasebe N, Kai H..  (2019)  Discovery of NR2B-selective antagonists via scaffold hopping and pharmacokinetic profile optimization.,  29  (9): [PMID:30833109] [10.1016/j.bmcl.2019.02.017]

Source