| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA312142
Max Phase: Preclinical
Molecular Formula: C16H21N3O3
Molecular Weight: 303.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCOc1ccc(Nc2cc(O)nc(O)n2)cc1
Standard InChI: InChI=1S/C16H21N3O3/c1-2-3-4-5-10-22-13-8-6-12(7-9-13)17-14-11-15(20)19-16(21)18-14/h6-9,11H,2-5,10H2,1H3,(H3,17,18,19,20,21)
Standard InChI Key: PHXSARWHOYDHPE-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: 303.36 | Molecular Weight (Monoisotopic): 303.1583 | AlogP: 3.59 | #Rotatable Bonds: 8 |
| Polar Surface Area: 87.50 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.23 | CX Basic pKa: 0.73 | CX LogP: 4.81 | CX LogD: 4.81 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.65 | Np Likeness Score: -0.82 |
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):