| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5266877
Max Phase: Preclinical
Molecular Formula: C17H16O6
Molecular Weight: 316.31
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1)C(=O)C1=C(C2=O)[C@@H](C)O[C@@H](CC(=O)O)C1
Standard InChI: InChI=1S/C17H16O6/c1-8-15-13(6-10(23-8)7-14(18)19)16(20)12-5-9(22-2)3-4-11(12)17(15)21/h3-5,8,10H,6-7H2,1-2H3,(H,18,19)/t8-,10-/m1/s1
Standard InChI Key: KHLURFHLJXJMLO-PSASIEDQSA-N
Associated Targets(non-human)
Indoleamine 2,3-dioxygenase 1 313 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 |
|---|
Properties
| Molecular Weight: 316.31 | Molecular Weight (Monoisotopic): 316.0947 | AlogP: 2.02 | #Rotatable Bonds: 3 |
| Polar Surface Area: 89.90 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.46 | CX Basic pKa: | CX LogP: 1.21 | CX LogD: -2.18 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.92 | Np Likeness Score: 1.19 |
References
| 1. Singh R, Salunke DB.. (2021) Diverse chemical space of indoleamine-2,3-dioxygenase 1 (Ido1) inhibitors., 211 [PMID:33341650] [10.1016/j.ejmech.2020.113071] |
Source
Source(1):