| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA80215
Max Phase: Preclinical
Molecular Formula: C20H29N3O3
Molecular Weight: 359.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCc1ccc(Nc2cc(=O)[nH]c(=O)n2CCCOC)cc1
Standard InChI: InChI=1S/C20H29N3O3/c1-3-4-5-6-8-16-9-11-17(12-10-16)21-18-15-19(24)22-20(25)23(18)13-7-14-26-2/h9-12,15,21H,3-8,13-14H2,1-2H3,(H,22,24,25)
Standard InChI Key: SDQRCNDEZMTBNN-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: 359.47 | Molecular Weight (Monoisotopic): 359.2209 | AlogP: 3.44 | #Rotatable Bonds: 11 |
| Polar Surface Area: 76.12 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.96 | CX Basic pKa: 0.75 | CX LogP: 3.69 | CX LogD: 3.69 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.60 | Np Likeness Score: -0.73 |
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):