ID: ALA2286777
Chembl Id: CHEMBL2286777
PubChem CID: 76316423
Max Phase: Preclinical
Molecular Formula: C10H21ClN2O3
Molecular Weight: 216.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCC(N)/C(CCCCCC(=O)O)=N/O.Cl
Standard InChI: InChI=1S/C10H20N2O3.ClH/c1-2-8(11)9(12-15)6-4-3-5-7-10(13)14;/h8,15H,2-7,11H2,1H3,(H,13,14);1H/b12-9+;
Standard InChI Key: OJIVIEKEDLAGJD-NBYYMMLRSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Molecular Weight: 216.28 | Molecular Weight (Monoisotopic): 216.1474 | AlogP: 1.59 | #Rotatable Bonds: 8 |
| Polar Surface Area: 95.91 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.22 | CX Basic pKa: 10.12 | CX LogP: -0.83 | CX LogD: -0.84 |
| Aromatic Rings: 0 | Heavy Atoms: 15 | QED Weighted: 0.25 | Np Likeness Score: 0.79 |
| 1. Nudelman A, Marcovici-Mizrahi D, Nudelman A, Flint D, Wittenbach V. (2004) Inhibitors of biotin biosynthesis as potential herbicides, 60 (8): [10.1016/j.tet.2003.12.047] |
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