(S)-2-(4-(4-chlorophenyl)-3-methylpiperazin-1-yl)-2-oxo-N-(2-oxo-2,3-dihydrobenzo[d]oxazol-6-yl)acetamide

ID: ALA4448851

Chembl Id: CHEMBL4448851

PubChem CID: 57606496

Max Phase: Preclinical

Molecular Formula: C20H19ClN4O4

Molecular Weight: 414.85

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  C[C@H]1CN(C(=O)C(=O)Nc2ccc3[nH]c(=O)oc3c2)CCN1c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C20H19ClN4O4/c1-12-11-24(8-9-25(12)15-5-2-13(21)3-6-15)19(27)18(26)22-14-4-7-16-17(10-14)29-20(28)23-16/h2-7,10,12H,8-9,11H2,1H3,(H,22,26)(H,23,28)/t12-/m0/s1

Standard InChI Key:  JRUXUDTVKCKVFG-LBPRGKRZSA-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: 414.85Molecular Weight (Monoisotopic): 414.1095AlogP: 2.45#Rotatable Bonds: 2
Polar Surface Area: 98.65Molecular Species: NEUTRALHBA: 5HBD: 2
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 9.51CX Basic pKa: 2.69CX LogP: 2.93CX LogD: 2.93
Aromatic Rings: 3Heavy Atoms: 29QED Weighted: 0.63Np Likeness Score: -1.74

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