| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1213373
Max Phase: Preclinical
Molecular Formula: C17H22N4O4
Molecular Weight: 346.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cccc(CNCCCCNCc2cc(=O)[nH]c(=O)[nH]2)c1
Standard InChI: InChI=1S/C17H22N4O4/c22-15-9-14(20-17(25)21-15)11-19-7-2-1-6-18-10-12-4-3-5-13(8-12)16(23)24/h3-5,8-9,18-19H,1-2,6-7,10-11H2,(H,23,24)(H2,20,21,22,25)
Standard InChI Key: PLKKHOGCWCJFJX-UHFFFAOYSA-N
Associated Targets(Human)
Uracil-DNA glycosylase 29 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: 346.39 | Molecular Weight (Monoisotopic): 346.1641 | AlogP: 0.42 | #Rotatable Bonds: 10 |
| Polar Surface Area: 127.08 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.76 | CX Basic pKa: 9.78 | CX LogP: -3.00 | CX LogD: -3.84 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.40 | Np Likeness Score: -0.69 |
References
| 1. Chung S, Parker JB, Bianchet M, Amzel LM, Stivers JT.. (2009) Impact of linker strain and flexibility in the design of a fragment-based inhibitor., 5 (6): [PMID:19396178] [10.1038/nchembio.163] |
Source
Source(1):