ID: ALA1098663
Chembl Id: CHEMBL1098663
Cas Number: 13404-92-7
PubChem CID: 290998
Max Phase: Preclinical
Molecular Formula: C21H19NO
Molecular Weight: 301.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(/C(=N/c2ccc(C)cc2)c2ccccc2)cc1
Standard InChI: InChI=1S/C21H19NO/c1-16-8-12-19(13-9-16)22-21(17-6-4-3-5-7-17)18-10-14-20(23-2)15-11-18/h3-15H,1-2H3/b22-21+
Standard InChI Key: VOSYLUIXUDUEOF-QURGRASLSA-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: 301.39 | Molecular Weight (Monoisotopic): 301.1467 | AlogP: 5.17 | #Rotatable Bonds: 4 |
| Polar Surface Area: 21.59 | Molecular Species: NEUTRAL | HBA: 2 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.83 | CX LogP: 5.95 | CX LogD: 5.95 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.61 | Np Likeness Score: -0.71 |
| 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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