ID: ALA3189128
Chembl Id: CHEMBL3189128
PubChem CID: 50946898
Max Phase: Preclinical
Molecular Formula: C18H20N4O2
Molecular Weight: 324.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccccc1Nc1nc(NCCCO)c2ccccc2n1
Standard InChI: InChI=1S/C18H20N4O2/c1-24-16-10-5-4-9-15(16)21-18-20-14-8-3-2-7-13(14)17(22-18)19-11-6-12-23/h2-5,7-10,23H,6,11-12H2,1H3,(H2,19,20,21,22)
Standard InChI Key: WNIKCXFVAWEQAC-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: 324.38 | Molecular Weight (Monoisotopic): 324.1586 | AlogP: 3.18 | #Rotatable Bonds: 7 |
| Polar Surface Area: 79.30 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.06 | CX Basic pKa: 4.46 | CX LogP: 2.82 | CX LogD: 2.82 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.58 | Np Likeness Score: -1.13 |
| 1. PubChem BioAssay data set, |
| 2. (2018) Inhibitors of RAD52 Recombination Protein and Methods Using Same, |
Source(2):
