ID: ALA4458726
Chembl Id: CHEMBL4458726
PubChem CID: 122374679
Max Phase: Preclinical
Molecular Formula: C19H14N4O2
Molecular Weight: 330.35
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1ccc(C2(O)N=C3N=CC=C4c5ccccc5N=C2N43)cc1
Standard InChI: InChI=1S/C19H14N4O2/c1-25-13-8-6-12(7-9-13)19(24)17-21-15-5-3-2-4-14(15)16-10-11-20-18(22-19)23(16)17/h2-11,24H,1H3
Standard InChI Key: MDQMJPDAEWROBP-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: Yes | 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: 330.35 | Molecular Weight (Monoisotopic): 330.1117 | AlogP: 2.68 | #Rotatable Bonds: 2 |
| Polar Surface Area: 69.78 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.25 | CX Basic pKa: 1.93 | CX LogP: 2.62 | CX LogD: 2.62 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.92 | Np Likeness Score: 0.32 |
| 1. Li Z, You Q, Zhang X.. (2019) Small-Molecule Modulators of the Hypoxia-Inducible Factor Pathway: Development and Therapeutic Applications., 62 (12): [PMID:30682255] [10.1021/acs.jmedchem.8b01596] |
| 2. Li J, Xi W, Li X, Sun H, Li Y.. (2019) Advances in inhibition of protein-protein interactions targeting hypoxia-inducible factor-1 for cancer therapy., 27 (7): [PMID:30819620] [10.1016/j.bmc.2019.01.042] |
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