| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2074601
Max Phase: Preclinical
Molecular Formula: C14H20N4O8
Molecular Weight: 372.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cn(COC(=O)C(O)C[C@H](N)C(=O)N(C)CC(=O)O)c(=O)[nH]c1=O
Standard InChI: InChI=1S/C14H20N4O8/c1-7-4-18(14(25)16-11(7)22)6-26-13(24)9(19)3-8(15)12(23)17(2)5-10(20)21/h4,8-9,19H,3,5-6,15H2,1-2H3,(H,20,21)(H,16,22,25)/t8-,9?/m0/s1
Standard InChI Key: QFWAMVXLRDYTBK-IENPIDJESA-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: 372.33 | Molecular Weight (Monoisotopic): 372.1281 | AlogP: -3.03 | #Rotatable Bonds: 8 |
| Polar Surface Area: 185.02 | Molecular Species: ACID | HBA: 9 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 12 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.50 | CX Basic pKa: 8.04 | CX LogP: -5.17 | CX LogD: -5.26 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.34 | Np Likeness Score: -0.09 |
References
| 1. Thomsen AE, Friedrichsen GM, Sørensen AH, Andersen R, Nielsen CU, Brodin B, Begtrup M, Frokjaer S, Steffansen B.. (2003) Prodrugs of purine and pyrimidine analogues for the intestinal di/tri-peptide transporter PepT1: affinity for hPepT1 in Caco-2 cells, drug release in aqueous media and in vitro metabolism., 86 (1): [PMID:12526824] [10.1016/s0168-3659(02)00413-3] |
Source
Source(1):