ID: ALA457063
Chembl Id: CHEMBL457063
Cas Number: 19170-74-2
PubChem CID: 10307884
Max Phase: Preclinical
Molecular Formula: C9H8N2O
Molecular Weight: 160.18
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Oc1ccccc1-c1c[nH]cn1
Standard InChI: InChI=1S/C9H8N2O/c12-9-4-2-1-3-7(9)8-5-10-6-11-8/h1-6,12H,(H,10,11)
Standard InChI Key: BYAAMOMNSVKNMA-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 160.18 | Molecular Weight (Monoisotopic): 160.0637 | AlogP: 1.78 | #Rotatable Bonds: 1 |
| Polar Surface Area: 48.91 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.11 | CX Basic pKa: 5.84 | CX LogP: 1.58 | CX LogD: 1.56 |
| Aromatic Rings: 2 | Heavy Atoms: 12 | QED Weighted: 0.67 | Np Likeness Score: 0.05 |
| 1. Kumar S, Jaller D, Patel B, LaLonde JM, DuHadaway JB, Malachowski WP, Prendergast GC, Muller AJ.. (2008) Structure based development of phenylimidazole-derived inhibitors of indoleamine 2,3-dioxygenase., 51 (16): [PMID:18665584] [10.1021/jm800512z] |
| 2. Dounay AB, Tuttle JB, Verhoest PR.. (2015) Challenges and Opportunities in the Discovery of New Therapeutics Targeting the Kynurenine Pathway., 58 (22): [PMID:26207924] [10.1021/acs.jmedchem.5b00461] |
| 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] |
| 4. Wang XX, Sun SY, Dong QQ, Wu XX, Tang W, Xing YQ.. (2019) Recent advances in the discovery of indoleamine 2,3-dioxygenase 1 (IDO1) inhibitors., 10 (10): [PMID:32055299] [10.1039/C9MD00208A] |
| 5. Kumar S, Waldo JP, Jaipuri FA, Marcinowicz A, Van Allen C, Adams J, Kesharwani T, Zhang X, Metz R, Oh AJ, Harris SF, Mautino MR.. (2019) Discovery of Clinical Candidate (1R,4r)-4-((R)-2-((S)-6-Fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl)cyclohexan-1-ol (Navoximod), a Potent and Selective Inhibitor of Indoleamine 2,3-Dioxygenase 1., 62 (14): [PMID:31264862] [10.1021/acs.jmedchem.9b00662] |
| 6. Röhrig UF, Majjigapu SR, Reynaud A, Pojer F, Dilek N, Reichenbach P, Ascencao K, Irving M, Coukos G, Vogel P, Michielin O, Zoete V.. (2021) Azole-Based Indoleamine 2,3-Dioxygenase 1 (IDO1) Inhibitors., 64 (4.0): [PMID:33557523] [10.1021/acs.jmedchem.0c01968] |
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