ID: ALA3617200
Chembl Id: CHEMBL3617200
PubChem CID: 332819
Max Phase: Preclinical
Molecular Formula: C10H9N3O4
Molecular Weight: 235.20
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)Nc1ccc2c(=O)n(O)c(=O)[nH]c2c1
Standard InChI: InChI=1S/C10H9N3O4/c1-5(14)11-6-2-3-7-8(4-6)12-10(16)13(17)9(7)15/h2-4,17H,1H3,(H,11,14)(H,12,16)
Standard InChI Key: AINBDMJFHOKBDF-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 235.20 | Molecular Weight (Monoisotopic): 235.0593 | AlogP: -0.11 | #Rotatable Bonds: 1 |
| Polar Surface Area: 104.19 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 5.30 | CX Basic pKa: ┄ | CX LogP: 0.63 | CX LogD: -1.29 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.60 | Np Likeness Score: -0.96 |
| 1. Chapman TM, Wallace C, Gillen KJ, Bakrania P, Khurana P, Coombs PJ, Fox S, Bureau EA, Brownlees J, Melton DW, Saxty B.. (2015) N-Hydroxyimides and hydroxypyrimidinones as inhibitors of the DNA repair complex ERCC1-XPF., 25 (19): [PMID:26321360] [10.1016/j.bmcl.2015.08.024] |
Source(1):
