| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5287570
Max Phase: Preclinical
Molecular Formula: C6H14N2O4S
Molecular Weight: 210.25
Associated Items:
Representations
Canonical SMILES: N[C@@H](CCCCS(N)(=O)=O)C(=O)O
Standard InChI: InChI=1S/C6H14N2O4S/c7-5(6(9)10)3-1-2-4-13(8,11)12/h5H,1-4,7H2,(H,9,10)(H2,8,11,12)/t5-/m0/s1
Standard InChI Key: PRONDDAHUBCYBW-YFKPBYRVSA-N
Associated Targets(non-human)
Arginase-1 70 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 210.25 | Molecular Weight (Monoisotopic): 210.0674 | AlogP: -1.14 | #Rotatable Bonds: 6 |
| Polar Surface Area: 123.48 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.74 | CX Basic pKa: 9.52 | CX LogP: -3.73 | CX LogD: -3.73 |
| Aromatic Rings: 0 | Heavy Atoms: 13 | QED Weighted: 0.48 | Np Likeness Score: 0.14 |
References
| 1. 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] |
Source
Source(1):