| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA306578
Max Phase: Preclinical
Molecular Formula: C18H25N3O3
Molecular Weight: 331.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCc1ccc(Nc2cc(=O)[nH]c(=O)n2CCO)cc1
Standard InChI: InChI=1S/C18H25N3O3/c1-2-3-4-5-6-14-7-9-15(10-8-14)19-16-13-17(23)20-18(24)21(16)11-12-22/h7-10,13,19,22H,2-6,11-12H2,1H3,(H,20,23,24)
Standard InChI Key: NPVGOZKIEBNNLS-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: 331.42 | Molecular Weight (Monoisotopic): 331.1896 | AlogP: 2.40 | #Rotatable Bonds: 9 |
| Polar Surface Area: 87.12 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.66 | CX Basic pKa: 0.72 | CX LogP: 2.98 | CX LogD: 2.98 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.62 | Np Likeness Score: -0.51 |
References
| 1. Sun H, Zhi C, Wright GE, Ubiali D, Pregnolato M, Verri A, Focher F, Spadari S.. (1999) Molecular modeling and synthesis of inhibitors of herpes simplex virus type 1 uracil-DNA glycosylase., 42 (13): [PMID:10395474] [10.1021/jm980718d] |
Source
Source(1):