(S)-3-Hydroxy-1-(1H-indazol-5-yl)-2-oxo-pyrrolidine-3-carboxylicAcid 3,5-Difluoro-benzylamide

ID: ALA4450159

Chembl Id: CHEMBL4450159

PubChem CID: 118870023

Max Phase: Preclinical

Molecular Formula: C19H16F2N4O3

Molecular Weight: 386.36

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(NCc1cc(F)cc(F)c1)[C@@]1(O)CCN(c2ccc3[nH]ncc3c2)C1=O

Standard InChI:  InChI=1S/C19H16F2N4O3/c20-13-5-11(6-14(21)8-13)9-22-17(26)19(28)3-4-25(18(19)27)15-1-2-16-12(7-15)10-23-24-16/h1-2,5-8,10,28H,3-4,9H2,(H,22,26)(H,23,24)/t19-/m0/s1

Standard InChI Key:  RNEDPFDUMWDQHL-IBGZPJMESA-N

Alternative Forms

  1. Parent:

    ALA4450159

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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: 386.36Molecular Weight (Monoisotopic): 386.1190AlogP: 1.63#Rotatable Bonds: 4
Polar Surface Area: 98.32Molecular Species: NEUTRALHBA: 4HBD: 3
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 10.74CX Basic pKa: 1.69CX LogP: 0.97CX LogD: 0.97
Aromatic Rings: 3Heavy Atoms: 28QED Weighted: 0.59Np Likeness Score: -1.36

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