ID: ALA4461120
Chembl Id: CHEMBL4461120
PubChem CID: 3164
Max Phase: Preclinical
Molecular Formula: C18H26N2O2
Molecular Weight: 302.42
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C1NCC(OCCCCN2CCCCC2)c2ccccc21
Standard InChI: InChI=1S/C18H26N2O2/c21-18-16-9-3-2-8-15(16)17(14-19-18)22-13-7-6-12-20-10-4-1-5-11-20/h2-3,8-9,17H,1,4-7,10-14H2,(H,19,21)
Standard InChI Key: SNXXMVHAWWHIFJ-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 |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 302.42 | Molecular Weight (Monoisotopic): 302.1994 | AlogP: 2.75 | #Rotatable Bonds: 6 |
| Polar Surface Area: 41.57 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.81 | CX LogP: 2.26 | CX LogD: -0.12 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.82 | Np Likeness Score: -0.20 |
| 1. (2017) Small molecule inhibitors of polynucleotide kinase/phosphatase, poly(ADP-ribose) polymerase and uses thereof, |
Source(1):
