ID: ALA3646219
Chembl Id: CHEMBL3646219
PubChem CID: 59513097
Max Phase: Preclinical
Molecular Formula: C15H11N3O4
Molecular Weight: 297.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: [C-]#[N+]c1ccc(-c2cnc(C(=O)NCC(=O)O)c(O)c2)cc1
Standard InChI: InChI=1S/C15H11N3O4/c1-16-11-4-2-9(3-5-11)10-6-12(19)14(17-7-10)15(22)18-8-13(20)21/h2-7,19H,8H2,(H,18,22)(H,20,21)
Standard InChI Key: WESRXHMJQHLLSE-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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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 297.27 | Molecular Weight (Monoisotopic): 297.0750 | AlogP: 1.82 | #Rotatable Bonds: 4 |
| Polar Surface Area: 103.88 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 2.73 | CX Basic pKa: 3.37 | CX LogP: -0.97 | CX LogD: -4.37 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.75 | Np Likeness Score: -0.11 |
| 1. (2014) Prolyl hydroxylase inhibitors and method of use, |
| 2. (2013) Prolyl hydroxylase inhibitors and methods of use, |
Source(1):
