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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
Associated Targets(non-human)
Molecule Features
Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
Drug Indications
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
Molecular Weight: 284.32 | Molecular Weight (Monoisotopic): 284.1485 | AlogP: -2.54 | #Rotatable Bonds: 7 |
Polar Surface Area: 136.54 | Molecular Species: BASE | HBA: 6 | HBD: 4 |
#RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: 12.11 | CX Basic pKa: 8.93 | CX LogP: -2.68 | CX LogD: -4.70 |
Aromatic Rings: ┄ | Heavy Atoms: 20 | QED Weighted: 0.30 | Np Likeness Score: -0.47 |
References
1. (2015) Amine oxidase inhibitors, |