ID: ALA1834160
Chembl Id: CHEMBL1834160
PubChem CID: 11425783
Max Phase: Preclinical
Molecular Formula: C7H13NO3
Molecular Weight: 159.18
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N[C@@H](CCCCC=O)C(=O)O
Standard InChI: InChI=1S/C7H13NO3/c8-6(7(10)11)4-2-1-3-5-9/h5-6H,1-4,8H2,(H,10,11)/t6-/m0/s1
Standard InChI Key: GSDLHWPNIOWYHJ-LURJTMIESA-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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| 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: 159.18 | Molecular Weight (Monoisotopic): 159.0895 | AlogP: 0.16 | #Rotatable Bonds: 6 |
| Polar Surface Area: 80.39 | Molecular Species: ZWITTERION | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 2.35 | CX Basic pKa: 9.33 | CX LogP: -2.46 | CX LogD: -2.47 |
| Aromatic Rings: ┄ | Heavy Atoms: 11 | QED Weighted: 0.43 | Np Likeness Score: 2.06 |
| 1. Ilies M, Dowling DP, Lombardi PM, Christianson DW.. (2011) Synthesis of a new trifluoromethylketone analogue of l-arginine and contrasting inhibitory activity against human arginase I and histone deacetylase 8., 21 (19): [PMID:21875805] [10.1016/j.bmcl.2011.07.100] |
| 2. Xiao YC, Yu JL, Dai QQ, Li G, Li GB.. (2021) Targeting Metalloenzymes by Boron-Containing Metal-Binding Pharmacophores., 64 (24.0): [PMID:34875836] [10.1021/acs.jmedchem.1c01691] |
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