| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
FK089
ID: ALA5316188
Chembl Id: CHEMBL5316188
Max Phase: Preclinical
Molecular Formula: C14H12N4O7S2
Molecular Weight: 412.41
Associated Items:
Names and Identifiers
Canonical SMILES: O=C(O)CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1cscn1
Standard InChI: InChI=1S/C14H12N4O7S2/c19-8(20)3-25-17-9(6-4-26-5-15-6)11(21)16-10-12(22)18-7(14(23)24)1-2-27-13(10)18/h1,4-5,10,13H,2-3H2,(H,16,21)(H,19,20)(H,23,24)/b17-9-/t10-,13-/m1/s1
Standard InChI Key: YVVLVHFJBQEWHH-NSHRYQRRSA-N
Alternative Forms
Associated Targets(Human)
SLC15A1 Tchem Oligopeptide transporter small intestine isoform (922 Activities)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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 |
|---|
Calculated Properties
| Molecular Weight: 412.41 | Molecular Weight (Monoisotopic): 412.0147 | AlogP: -0.68 | #Rotatable Bonds: 7 |
| Polar Surface Area: 158.49 | Molecular Species: ACID | HBA: 9 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 2.76 | CX Basic pKa: 1.04 | CX LogP: -0.62 | CX LogD: -7.43 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.30 | Np Likeness Score: -0.46 |
References
| 1. Tsuji A.. (2002) Transporter-mediated Drug Interactions., 17 (1): [PMID:15618677] [10.2133/dmpk.17.253] |
Source
Source(1):