US9161922, Table 3, Compound 2

ID: ALA3965782

Chembl Id: CHEMBL3965782

PubChem CID: 121225816

Max Phase: Preclinical

Molecular Formula: C12H20N4O4

Molecular Weight: 284.32

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCOC(=O)CNC(=O)CNC(=O)C(N)CC#CCN

Standard InChI:  InChI=1S/C12H20N4O4/c1-2-20-11(18)8-15-10(17)7-16-12(19)9(14)5-3-4-6-13/h9H,2,5-8,13-14H2,1H3,(H,15,17)(H,16,19)

Standard InChI Key:  IXWKBWOEDGGEJT-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA3965782

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Associated Targets(non-human)

AOC3 Amine oxidase, copper containing (44 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Histamine oxidase (3 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
AOC1 Amine oxidase (3 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: 284.32Molecular Weight (Monoisotopic): 284.1485AlogP: -2.54#Rotatable Bonds: 7
Polar Surface Area: 136.54Molecular Species: BASEHBA: 6HBD: 4
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): 6#RO5 Violations (Lipinski): 1
CX Acidic pKa: 12.11CX Basic pKa: 8.93CX LogP: -2.68CX LogD: -4.70
Aromatic Rings: Heavy Atoms: 20QED Weighted: 0.30Np Likeness Score: -0.47

References

1.  (2015)  Amine oxidase inhibitors, 

Source

Source(1):