ID: ALA446815
Chembl Id: CHEMBL446815
PubChem CID: 1645763
Max Phase: Preclinical
Molecular Formula: C19H27N3O2
Molecular Weight: 329.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)c1cnc2c(C)c(C)ccc2c1NCCCN(C)C
Standard InChI: InChI=1S/C19H27N3O2/c1-6-24-19(23)16-12-21-17-14(3)13(2)8-9-15(17)18(16)20-10-7-11-22(4)5/h8-9,12H,6-7,10-11H2,1-5H3,(H,20,21)
Standard InChI Key: LMUYWIWNNMDOGM-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 329.44 | Molecular Weight (Monoisotopic): 329.2103 | AlogP: 3.39 | #Rotatable Bonds: 7 |
| Polar Surface Area: 54.46 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.40 | CX LogP: 3.72 | CX LogD: 1.60 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.62 | Np Likeness Score: -1.24 |
| 1. Ciustea M, Silverman JE, Druck Shudofsky AM, Ricciardi RP.. (2008) Identification of non-nucleoside DNA synthesis inhibitors of vaccinia virus by high-throughput screening., 51 (20): [PMID:18808105] [10.1021/jm800366g] |
| 2. (2015) Therapeutic compounds for blocking DNA synthesis of POX viruses, |
Source(2):
