ID: ALA4520002
Chembl Id: CHEMBL4520002
PubChem CID: 155542236
Max Phase: Preclinical
Molecular Formula: C17H16N4O
Molecular Weight: 292.34
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Nc1ccc2[nH]nc(-c3ccc4c(ccn4CCO)c3)c2c1
Standard InChI: InChI=1S/C17H16N4O/c18-13-2-3-15-14(10-13)17(20-19-15)12-1-4-16-11(9-12)5-6-21(16)7-8-22/h1-6,9-10,22H,7-8,18H2,(H,19,20)
Standard InChI Key: KCQGLHMNVMBZGR-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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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 292.34 | Molecular Weight (Monoisotopic): 292.1324 | AlogP: 2.76 | #Rotatable Bonds: 3 |
| Polar Surface Area: 79.86 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 3.41 | CX LogP: 2.13 | CX LogD: 2.13 |
| Aromatic Rings: 4 | Heavy Atoms: 22 | QED Weighted: 0.51 | Np Likeness Score: -1.17 |
| 1. Liu Z, Chen L, Yu P, Zhang Y, Fang B, Wu C, Luo W, Chen X, Li C, Liang G.. (2019) Discovery of 3-(Indol-5-yl)-indazole Derivatives as Novel Myeloid Differentiation Protein 2/Toll-like Receptor 4 Antagonists for Treatment of Acute Lung Injury., 62 (11): [PMID:30998353] [10.1021/acs.jmedchem.9b00316] |
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