ID: ALA445205
Chembl Id: CHEMBL445205
PubChem CID: 6377770
Max Phase: Preclinical
Molecular Formula: C15H20O3
Molecular Weight: 248.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1/C(=C/C2CCCO2)CC/C1=C\C1CCCO1
Standard InChI: InChI=1S/C15H20O3/c16-15-11(9-13-3-1-7-17-13)5-6-12(15)10-14-4-2-8-18-14/h9-10,13-14H,1-8H2/b11-9+,12-10+
Standard InChI Key: XVSALPHMDLRPHB-WGDLNXRISA-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 |
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| 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: 248.32 | Molecular Weight (Monoisotopic): 248.1412 | AlogP: 2.56 | #Rotatable Bonds: 2 |
| Polar Surface Area: 35.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.38 | CX LogD: 2.38 |
| Aromatic Rings: ┄ | Heavy Atoms: 18 | QED Weighted: 0.70 | Np Likeness Score: 0.33 |
| 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):
