ID: ALA1353113
Chembl Id: CHEMBL1353113
PubChem CID: 389549
Max Phase: Preclinical
Molecular Formula: C16H13NO2
Molecular Weight: 251.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(C2=C(N)c3ccccc3C2=O)cc1
Standard InChI: InChI=1S/C16H13NO2/c1-19-11-8-6-10(7-9-11)14-15(17)12-4-2-3-5-13(12)16(14)18/h2-9H,17H2,1H3
Standard InChI Key: GRRVQHAWHJWKLV-UHFFFAOYSA-N
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| 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 |
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| Molecular Weight: 251.29 | Molecular Weight (Monoisotopic): 251.0946 | AlogP: 2.72 | #Rotatable Bonds: 2 |
| Polar Surface Area: 52.32 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.04 | CX LogD: 2.04 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.89 | Np Likeness Score: 0.17 |
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. 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] |
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