ID: ALA4065708
Chembl Id: CHEMBL4065708
PubChem CID: 137632598
Max Phase: Preclinical
Molecular Formula: C14H12N2O
Molecular Weight: 224.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O/N=C1\c2ccccc2NC1c1ccccc1
Standard InChI: InChI=1S/C14H12N2O/c17-16-14-11-8-4-5-9-12(11)15-13(14)10-6-2-1-3-7-10/h1-9,13,15,17H/b16-14+
Standard InChI Key: AJGNDNPBNQFRRG-JQIJEIRASA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 224.26 | Molecular Weight (Monoisotopic): 224.0950 | AlogP: 3.03 | #Rotatable Bonds: 1 |
| Polar Surface Area: 44.62 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.02 | CX Basic pKa: 1.68 | CX LogP: 2.65 | CX LogD: 1.30 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.58 | Np Likeness Score: -0.14 |
| 1. Tomek P, Palmer BD, Flanagan JU, Sun C, Raven EL, Ching LM.. (2017) Discovery and evaluation of inhibitors to the immunosuppressive enzyme indoleamine 2,3-dioxygenase 1 (IDO1): Probing the active site-inhibitor interactions., 126 [PMID:28011425] [10.1016/j.ejmech.2016.12.029] |
Source(1):
