ID: ALA2287005
Chembl Id: CHEMBL2287005
PubChem CID: 76320128
Max Phase: Preclinical
Molecular Formula: C9H18ClNO3S
Molecular Weight: 219.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cl.NC(CS)C(=O)CCCCCC(=O)O
Standard InChI: InChI=1S/C9H17NO3S.ClH/c10-7(6-14)8(11)4-2-1-3-5-9(12)13;/h7,14H,1-6,10H2,(H,12,13);1H
Standard InChI Key: RYORIJCLIANXPO-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: 219.31 | Molecular Weight (Monoisotopic): 219.0929 | AlogP: 0.85 | #Rotatable Bonds: 8 |
| Polar Surface Area: 80.39 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.28 | CX Basic pKa: 7.77 | CX LogP: -1.29 | CX LogD: -1.43 |
| Aromatic Rings: 0 | Heavy Atoms: 14 | QED Weighted: 0.42 | 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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