| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2074654
Max Phase: Preclinical
Molecular Formula: C19H27N3O5
Molecular Weight: 377.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
Standard InChI: InChI=1S/C19H27N3O5/c20-11-5-4-9-15(17(23)22-12-6-10-16(22)18(24)25)21-19(26)27-13-14-7-2-1-3-8-14/h1-3,7-8,15-16H,4-6,9-13,20H2,(H,21,26)(H,24,25)/t15-,16-/m0/s1
Standard InChI Key: SCIBOUZRPFCBFX-HOTGVXAUSA-N
Associated Targets(Human)
Oligopeptide transporter small intestine isoform 922 Activities
Molecule Features
| 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 |
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: 377.44 | Molecular Weight (Monoisotopic): 377.1951 | AlogP: 1.49 | #Rotatable Bonds: 9 |
| Polar Surface Area: 121.96 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.45 | CX Basic pKa: 10.21 | CX LogP: -1.07 | CX LogD: -1.08 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.56 | Np Likeness Score: -0.13 |
References
| 1. 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(1):