Methyl (S)-N5-Hydroxy-N2-(6-((4-methoxyphenyl)amino)-6-oxohexanoyl)glutaminate

ID: ALA4062177

Chembl Id: CHEMBL4062177

PubChem CID: 124087085

Max Phase: Preclinical

Molecular Formula: C19H27N3O7

Molecular Weight: 409.44

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  COC(=O)[C@H](CCC(=O)NO)NC(=O)CCCCC(=O)Nc1ccc(OC)cc1

Standard InChI:  InChI=1S/C19H27N3O7/c1-28-14-9-7-13(8-10-14)20-16(23)5-3-4-6-17(24)21-15(19(26)29-2)11-12-18(25)22-27/h7-10,15,27H,3-6,11-12H2,1-2H3,(H,20,23)(H,21,24)(H,22,25)/t15-/m0/s1

Standard InChI Key:  ZHLAPIUYSSONKV-HNNXBMFYSA-N

Alternative Forms

  1. Parent:

    ALA4062177

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Associated Targets(non-human)

Enpp2 Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 (137 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: 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: 409.44Molecular Weight (Monoisotopic): 409.1849AlogP: 1.14#Rotatable Bonds: 12
Polar Surface Area: 143.06Molecular Species: NEUTRALHBA: 7HBD: 4
#RO5 Violations: HBA (Lipinski): 10HBD (Lipinski): 4#RO5 Violations (Lipinski):
CX Acidic pKa: 8.91CX Basic pKa: CX LogP: 0.21CX LogD: 0.20
Aromatic Rings: 1Heavy Atoms: 29QED Weighted: 0.18Np Likeness Score: -0.38

References

1. Nikolaou A, Ninou I, Kokotou MG, Kaffe E, Afantitis A, Aidinis V, Kokotos G..  (2018)  Hydroxamic Acids Constitute a Novel Class of Autotaxin Inhibitors that Exhibit in Vivo Efficacy in a Pulmonary Fibrosis Model.,  61  (8): [PMID:29620892] [10.1021/acs.jmedchem.8b00232]

Source