ID: ALA1098446
Chembl Id: CHEMBL1098446
Cas Number: 7471-46-7
PubChem CID: 344358
Max Phase: Preclinical
Molecular Formula: C24H20O2
Molecular Weight: 340.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(C(c2ccccc2)c2ccccc2)c2ccccc2c1O
Standard InChI: InChI=1S/C24H20O2/c1-26-22-16-21(19-14-8-9-15-20(19)24(22)25)23(17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-16,23,25H,1H3
Standard InChI Key: PJMXSSUHANBOKS-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: 340.42 | Molecular Weight (Monoisotopic): 340.1463 | AlogP: 5.73 | #Rotatable Bonds: 4 |
| Polar Surface Area: 29.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.63 | CX Basic pKa: ┄ | CX LogP: 6.01 | CX LogD: 6.01 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.48 | Np Likeness Score: 0.22 |
| 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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