(S)-3-Hydroxy-1-(1-methyl-2-oxo-1,2,3,4-tetrahydro-quinolin-6-yl)-2-oxo-pyrrolidine-3-carboxylic Acid 3-Chloro-5-fluoro-benzylamide

ID: ALA4458906

Chembl Id: CHEMBL4458906

PubChem CID: 89893636

Max Phase: Preclinical

Molecular Formula: C22H21ClFN3O4

Molecular Weight: 445.88

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  CN1C(=O)CCc2cc(N3CC[C@](O)(C(=O)NCc4cc(F)cc(Cl)c4)C3=O)ccc21

Standard InChI:  InChI=1S/C22H21ClFN3O4/c1-26-18-4-3-17(10-14(18)2-5-19(26)28)27-7-6-22(31,21(27)30)20(29)25-12-13-8-15(23)11-16(24)9-13/h3-4,8-11,31H,2,5-7,12H2,1H3,(H,25,29)/t22-/m0/s1

Standard InChI Key:  KZVCOYJMMQJKSI-QFIPXVFZSA-N

Associated Targets(Human)

METAP2 Tchem Methionine aminopeptidase 2 (1512 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
METAP1 Tchem Methionine aminopeptidase 1 (614 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: 445.88Molecular Weight (Monoisotopic): 445.1205AlogP: 2.17#Rotatable Bonds: 4
Polar Surface Area: 89.95Molecular Species: NEUTRALHBA: 4HBD: 2
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 10.76CX Basic pKa: CX LogP: 1.51CX LogD: 1.51
Aromatic Rings: 2Heavy Atoms: 31QED Weighted: 0.71Np Likeness Score: -1.21

References

1. Heinrich T, Seenisamy J, Becker F, Blume B, Bomke J, Dietz M, Eckert U, Friese-Hamim M, Gunera J, Hansen K, Leuthner B, Musil D, Pfalzgraf J, Rohdich F, Siegl C, Spuck D, Wegener A, Zenke FT..  (2019)  Identification of Methionine Aminopeptidase-2 (MetAP-2) Inhibitor M8891: A Clinical Compound for the Treatment of Cancer.,  62  (24): [PMID:31725285] [10.1021/acs.jmedchem.9b01070]

Source