ID: ALA561169
Chembl Id: CHEMBL561169
Max Phase: Preclinical
Molecular Formula: C14H20N2O5
Molecular Weight: 296.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)CCc1c(CC(=O)OCC)c[nH]c1/C=N/O
Standard InChI: InChI=1S/C14H20N2O5/c1-3-20-13(17)6-5-11-10(7-14(18)21-4-2)8-15-12(11)9-16-19/h8-9,15,19H,3-7H2,1-2H3/b16-9+
Standard InChI Key: YLTJAIDCLNBPHP-CXUHLZMHSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 296.32 | Molecular Weight (Monoisotopic): 296.1372 | AlogP: 1.42 | #Rotatable Bonds: 8 |
| Polar Surface Area: 100.98 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.71 | CX Basic pKa: 2.42 | CX LogP: 1.42 | CX LogD: 1.42 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.33 | Np Likeness Score: -0.12 |
| 1. Johnson SL, Chen LH, Barile E, Emdadi A, Sabet M, Yuan H, Wei J, Guiney D, Pellecchia M.. (2009) Structure-activity relationship studies of a novel series of anthrax lethal factor inhibitors., 17 (9): [PMID:19359184] [10.1016/j.bmc.2009.03.040] |
| 2. (2015) Therapeutic compounds for blocking DNA synthesis of POX viruses, |
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