ID: ALA80579
Chembl Id: CHEMBL80579
PubChem CID: 512150
Max Phase: Preclinical
Molecular Formula: C19H27N3O3
Molecular Weight: 345.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCc1ccc(Nc2cc(=O)[nH]c(=O)n2CCCO)cc1
Standard InChI: InChI=1S/C19H27N3O3/c1-2-3-4-5-7-15-8-10-16(11-9-15)20-17-14-18(24)21-19(25)22(17)12-6-13-23/h8-11,14,20,23H,2-7,12-13H2,1H3,(H,21,24,25)
Standard InChI Key: JPFHADSFUJGFIC-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 345.44 | Molecular Weight (Monoisotopic): 345.2052 | AlogP: 2.79 | #Rotatable Bonds: 10 |
| Polar Surface Area: 87.12 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.96 | CX Basic pKa: 0.75 | CX LogP: 3.04 | CX LogD: 3.04 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.58 | Np Likeness Score: -0.50 |
| 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] |
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