ID: ALA2286778
Chembl Id: CHEMBL2286778
PubChem CID: 76331005
Max Phase: Preclinical
Molecular Formula: C11H23ClN2O3
Molecular Weight: 230.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)C(N)/C(CCCCCC(=O)O)=N/O.Cl
Standard InChI: InChI=1S/C11H22N2O3.ClH/c1-8(2)11(12)9(13-16)6-4-3-5-7-10(14)15;/h8,11,16H,3-7,12H2,1-2H3,(H,14,15);1H/b13-9+;
Standard InChI Key: IXONTZXAWZYYQG-KJEVSKRMSA-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: 230.31 | Molecular Weight (Monoisotopic): 230.1630 | AlogP: 1.83 | #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: 4.06 | CX Basic pKa: 10.14 | CX LogP: -0.46 | CX LogD: -0.48 |
| Aromatic Rings: 0 | Heavy Atoms: 16 | QED Weighted: 0.26 | Np Likeness Score: 0.70 |
| 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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