ID: ALA1098116
Chembl Id: CHEMBL1098116
PubChem CID: 44538571
Max Phase: Preclinical
Molecular Formula: C18H22O4
Molecular Weight: 302.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(C(C)c2cc(OC)c(OC)c(OC)c2)cc1
Standard InChI: InChI=1S/C18H22O4/c1-12(13-6-8-15(19-2)9-7-13)14-10-16(20-3)18(22-5)17(11-14)21-4/h6-12H,1-5H3
Standard InChI Key: FOGHUTAYYYUZRJ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 302.37 | Molecular Weight (Monoisotopic): 302.1518 | AlogP: 3.87 | #Rotatable Bonds: 6 |
| Polar Surface Area: 36.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.72 | CX LogD: 3.72 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.81 | Np Likeness Score: 0.14 |
| 1. Cheltsov AV, Aoyagi M, Aleshin A, Yu EC, Gilliland T, Zhai D, Bobkov AA, Reed JC, Liddington RC, Abagyan R.. (2010) Vaccinia virus virulence factor N1L is a novel promising target for antiviral therapeutic intervention., 53 (10): [PMID:20441222] [10.1021/jm901446n] |
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