methyl 2-(2-methoxy-2-oxoacetamido)propanoate

ID: ALA88632

Chembl Id: CHEMBL88632

PubChem CID: 44322547

Max Phase: Preclinical

Molecular Formula: C7H11NO5

Molecular Weight: 189.17

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  COC(=O)C(=O)NC(C)C(=O)OC

Standard InChI:  InChI=1S/C7H11NO5/c1-4(6(10)12-2)8-5(9)7(11)13-3/h4H,1-3H3,(H,8,9)

Standard InChI Key:  IZMOPUMXXXBDGX-UHFFFAOYSA-N

Alternative Forms

Associated Targets(non-human)

P4ha1 Prolyl 4-hydroxylase alpha-1 subunit (36 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: 189.17Molecular Weight (Monoisotopic): 189.0637AlogP: -1.16#Rotatable Bonds: 2
Polar Surface Area: 81.70Molecular Species: NEUTRALHBA: 5HBD: 1
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 11.17CX Basic pKa: CX LogP: -0.28CX LogD: -0.28
Aromatic Rings: Heavy Atoms: 13QED Weighted: 0.44Np Likeness Score: -0.22

References

1. Cunliffe CJ, Franklin TJ, Hales NJ, Hill GB..  (1992)  Novel inhibitors of prolyl 4-hydroxylase. 3. Inhibition by the substrate analogue N-oxaloglycine and its derivatives.,  35  (14): [PMID:1321909] [10.1021/jm00092a016]

Source