| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1229563
Max Phase: Preclinical
Molecular Formula: C5H9NO3
Molecular Weight: 131.13
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)[C@H]1C[C@@H](O)CN1
Standard InChI: InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m1/s1
Standard InChI Key: PMMYEEVYMWASQN-QWWZWVQMSA-N
Associated Targets(Human)
Proton-coupled amino acid transporter 1 102 Activities
Molecule Features
| Natural Product: Yes | 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 |
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: 131.13 | Molecular Weight (Monoisotopic): 131.0582 | AlogP: -1.21 | #Rotatable Bonds: 1 |
| Polar Surface Area: 69.56 | Molecular Species: ZWITTERION | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.64 | CX Basic pKa: 10.62 | CX LogP: -3.72 | CX LogD: -3.72 |
| Aromatic Rings: 0 | Heavy Atoms: 9 | QED Weighted: 0.42 | Np Likeness Score: 1.41 |
References
| 1. Thondorf I, Voigt V, Schäfer S, Gebauer S, Zebisch K, Laug L, Brandsch M.. (2011) Three-dimensional quantitative structure-activity relationship analyses of substrates of the human proton-coupled amino acid transporter 1 (hPAT1)., 19 (21): [PMID:21955456] [10.1016/j.bmc.2011.08.058] |
Source
Source(1):