ID: ALA1650265
Chembl Id: CHEMBL1650265
Cas Number: 42712-64-1
PubChem CID: 594793
Product Number: A135140
Max Phase: Preclinical
Molecular Formula: C9H8N2O
Molecular Weight: 160.18
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1cc(O)c2ccccc2n1
Standard InChI: InChI=1S/C9H8N2O/c10-9-5-8(12)6-3-1-2-4-7(6)11-9/h1-5H,(H3,10,11,12)
Standard InChI Key: LWGUCIXHBVVATR-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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| 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: 1.52 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 59.14 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.41 | CX Basic pKa: 3.95 | CX LogP: 1.59 | CX LogD: 1.59 |
| Aromatic Rings: 2 | Heavy Atoms: 12 | QED Weighted: 0.61 | Np Likeness Score: -0.02 |
| 1. Ferrari S, Morandi F, Motiejunas D, Nerini E, Henrich S, Luciani R, Venturelli A, Lazzari S, Calò S, Gupta S, Hannaert V, Michels PA, Wade RC, Costi MP.. (2011) Virtual screening identification of nonfolate compounds, including a CNS drug, as antiparasitic agents inhibiting pteridine reductase., 54 (1): [PMID:21126022] [10.1021/jm1010572] |
| 2. Wicht KJ, Combrinck JM, Smith PJ, Egan TJ.. (2015) Bayesian models trained with HTS data for predicting β-haematin inhibition and in vitro antimalarial activity., 23 (16): [PMID:25573118] [10.1016/j.bmc.2014.12.020] |
| 3. Solbak SMØ, Zang J, Narayanan D, Høj LJ, Bucciarelli S, Softley C, Meier S, Langkilde AE, Gotfredsen CH, Sattler M, Bach A.. (2020) Developing Inhibitors of the p47phox-p22phox Protein-Protein Interaction by Fragment-Based Drug Discovery., 63 (3): [PMID:31922756] [10.1021/acs.jmedchem.9b01492] |
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