| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1623628
Max Phase: Preclinical
Molecular Formula: C19H22N2O
Molecular Weight: 294.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(C)n(CC(O)CNc2ccccc2)c2ccccc12
Standard InChI: InChI=1S/C19H22N2O/c1-14-15(2)21(19-11-7-6-10-18(14)19)13-17(22)12-20-16-8-4-3-5-9-16/h3-11,17,20,22H,12-13H2,1-2H3
Standard InChI Key: PAJRUSOEFAOLLP-UHFFFAOYSA-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: 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: 294.40 | Molecular Weight (Monoisotopic): 294.1732 | AlogP: 3.73 | #Rotatable Bonds: 5 |
| Polar Surface Area: 37.19 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.14 | CX LogP: 3.65 | CX LogD: 3.65 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.75 | Np Likeness Score: -0.95 |
References
| 1. Feng X,Liao D,Liu D,Ping A,Li Z,Bian J. (2020) Development of Indoleamine 2,3-Dioxygenase 1 Inhibitors for Cancer Therapy and Beyond: A Recent Perspective., 63 (24.0): [PMID:33215494] [10.1021/acs.jmedchem.0c00925] |
Source
Source(1):