ID: ALA3586252
Chembl Id: CHEMBL3586252
PubChem CID: 60018837
Max Phase: Preclinical
Molecular Formula: C12H8N2O4
Molecular Weight: 244.21
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)c1ccc(-c2cc(C(=O)O)ccn2)nc1
Standard InChI: InChI=1S/C12H8N2O4/c15-11(16)7-3-4-13-10(5-7)9-2-1-8(6-14-9)12(17)18/h1-6H,(H,15,16)(H,17,18)
Standard InChI Key: HYDLFVISOOYNGJ-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: 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 244.21 | Molecular Weight (Monoisotopic): 244.0484 | AlogP: 1.54 | #Rotatable Bonds: 3 |
| Polar Surface Area: 100.38 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.35 | CX Basic pKa: 1.24 | CX LogP: 1.27 | CX LogD: -5.37 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.85 | Np Likeness Score: -0.65 |
| 1. Vasta JD, Raines RT.. (2015) Selective inhibition of prolyl 4-hydroxylases by bipyridinedicarboxylates., 23 (13): [PMID:26022078] [10.1016/j.bmc.2015.05.003] |
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