| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4112963
Max Phase: Preclinical
Molecular Formula: C22H19N3O5
Molecular Weight: 405.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@H](CC(=O)O)NC(=O)c1nc(C#N)c2cc(Oc3ccccc3)ccc2c1O
Standard InChI: InChI=1S/C22H19N3O5/c1-2-13(10-19(26)27)24-22(29)20-21(28)16-9-8-15(11-17(16)18(12-23)25-20)30-14-6-4-3-5-7-14/h3-9,11,13,28H,2,10H2,1H3,(H,24,29)(H,26,27)/t13-/m1/s1
Standard InChI Key: XBMFFUGFOFOFEO-CYBMUJFWSA-N
Associated Targets(Human)
Hypoxia-inducible factor prolyl hydroxylase 1 404 Activities
Egl nine homolog 1 1702 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 405.41 | Molecular Weight (Monoisotopic): 405.1325 | AlogP: 3.59 | #Rotatable Bonds: 7 |
| Polar Surface Area: 132.54 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.28 | CX Basic pKa: | CX LogP: 3.95 | CX LogD: -0.63 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.55 | Np Likeness Score: -0.49 |
References
| 1. (2016) 4-hydroxy-isoquinoline compounds as HIF hydroxylase inhibitors, |
Source
Source(1):