| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA214174
Max Phase: Preclinical
Molecular Formula: C19H20N2O4
Molecular Weight: 340.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)O
Standard InChI: InChI=1S/C19H20N2O4/c1-13(19(24)25)20-18(23)16(12-14-8-4-2-5-9-14)21-17(22)15-10-6-3-7-11-15/h2-11,13,16H,12H2,1H3,(H,20,23)(H,21,22)(H,24,25)/t13-,16-/m0/s1
Standard InChI Key: RTSMBLLZBBYZQP-BBRMVZONSA-N
Associated Targets(Human)
Oligopeptide transporter small intestine isoform 922 Activities
Associated Targets(non-human)
Oligopeptide transporter, kidney isoform 114 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 340.38 | Molecular Weight (Monoisotopic): 340.1423 | AlogP: 1.62 | #Rotatable Bonds: 7 |
| Polar Surface Area: 95.50 | Molecular Species: ACID | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.67 | CX Basic pKa: | CX LogP: 2.21 | CX LogD: -1.10 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.71 | Np Likeness Score: -0.31 |
References
| 1. Biegel A, Gebauer S, Brandsch M, Neubert K, Thondorf I.. (2006) Structural requirements for the substrates of the H+/peptide cotransporter PEPT2 determined by three-dimensional quantitative structure-activity relationship analysis., 49 (14): [PMID:16821788] [10.1021/jm0601811] |
Source
Source(1):