| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA209032
Max Phase: Preclinical
Molecular Formula: C11H21N3O3
Molecular Weight: 243.31
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Lys-Pro
Synonyms from Alternative Forms(1):
Canonical SMILES: NCCCC[C@H](N)C(=O)N1CCC[C@@H]1C(=O)O
Standard InChI: InChI=1S/C11H21N3O3/c12-6-2-1-4-8(13)10(15)14-7-3-5-9(14)11(16)17/h8-9H,1-7,12-13H2,(H,16,17)/t8-,9+/m0/s1
Standard InChI Key: AIXUQKMMBQJZCU-DTWKUNHWSA-N
Associated Targets(Human)
Oligopeptide transporter small intestine isoform 922 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: 243.31 | Molecular Weight (Monoisotopic): 243.1583 | AlogP: -0.48 | #Rotatable Bonds: 6 |
| Polar Surface Area: 109.65 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.68 | CX Basic pKa: 10.21 | CX LogP: -3.36 | CX LogD: -4.30 |
| Aromatic Rings: 0 | Heavy Atoms: 17 | QED Weighted: 0.55 | Np Likeness Score: 0.37 |
References
| 1. Vig BS, Stouch TR, Timoszyk JK, Quan Y, Wall DA, Smith RL, Faria TN.. (2006) Human PEPT1 pharmacophore distinguishes between dipeptide transport and binding., 49 (12): [PMID:16759105] [10.1021/jm0511029] |
| 2. Knütter I, Theis S, Hartrodt B, Born I, Brandsch M, Daniel H, Neubert K.. (2001) A novel inhibitor of the mammalian peptide transporter PEPT1., 40 (1): [PMID:11284702] [10.1021/bi0026371] |
Source
Source(2):