ID: ALA2286788
Chembl Id: CHEMBL2286788
Cas Number: 168689-41-6
PubChem CID: 71350241
Max Phase: Preclinical
Molecular Formula: C8H16ClNO3
Molecular Weight: 173.21
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cl.NCC(=O)CCCCCC(=O)O
Standard InChI: InChI=1S/C8H15NO3.ClH/c9-6-7(10)4-2-1-3-5-8(11)12;/h1-6,9H2,(H,11,12);1H
Standard InChI Key: UUDMHRYCKXFSKE-UHFFFAOYSA-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: 173.21 | Molecular Weight (Monoisotopic): 173.1052 | AlogP: 0.55 | #Rotatable Bonds: 7 |
| Polar Surface Area: 80.39 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.38 | CX Basic pKa: 7.83 | CX LogP: -1.91 | CX LogD: -2.02 |
| Aromatic Rings: 0 | Heavy Atoms: 12 | QED Weighted: 0.55 | Np Likeness Score: 0.92 |
| 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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