| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2374102
Max Phase: Preclinical
Molecular Formula: C21H28ClNO4
Molecular Weight: 357.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.Oc1ccc2c3c1OC1C(O)CC[C@]4(O)C(C2)N(CC2CCC2)CC[C@]314
Standard InChI: InChI=1S/C21H27NO4.ClH/c23-14-5-4-13-10-16-21(25)7-6-15(24)19-20(21,17(13)18(14)26-19)8-9-22(16)11-12-2-1-3-12;/h4-5,12,15-16,19,23-25H,1-3,6-11H2;1H/t15?,16?,19?,20-,21-;/m0./s1
Standard InChI Key: YZLZPSJXMWGIFH-LEOJAJNNSA-N
Associated Targets(Human)
DNA polymerase kappa 8653 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 357.45 | Molecular Weight (Monoisotopic): 357.1940 | AlogP: 1.71 | #Rotatable Bonds: 2 |
| Polar Surface Area: 73.16 | Molecular Species: BASE | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.39 | CX Basic pKa: 9.62 | CX LogP: 1.19 | CX LogD: -0.73 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.75 | Np Likeness Score: 1.87 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):