ID: ALA494692
Chembl Id: CHEMBL494692
PubChem CID: 4143162
Max Phase: Preclinical
Molecular Formula: C21H23N2O+
Molecular Weight: 319.43
Molecule Type: Small molecule
Associated Items:
Synonyms: 2,6-Bis(4-(Dimethylamino)Phenyl)Pyrylium | 2,6-bis(4-(dimethylamino)phenyl)pyrylium perchlorate|ChemDiv3_000426|CHEMBL494692|SCHEMBL3473026|BDBM196133|HMS1474D08|MFCD02689630|AKOS001603536|NCGC00174977-01|US9211296, Table 7, Compd: 3|2,6-bis(4-(dimethylamino)phenyl)pyrylium
Canonical SMILES: CN(C)c1ccc(-c2cccc(-c3ccc(N(C)C)cc3)[o+]2)cc1
Standard InChI: InChI=1S/C21H23N2O/c1-22(2)18-12-8-16(9-13-18)20-6-5-7-21(24-20)17-10-14-19(15-11-17)23(3)4/h5-15H,1-4H3/q+1
Standard InChI Key: VLJGPSPNOMYCJE-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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 319.43 | Molecular Weight (Monoisotopic): 319.1805 | AlogP: 5.03 | #Rotatable Bonds: 4 |
| Polar Surface Area: 17.78 | Molecular Species: NEUTRAL | HBA: 2 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 3.09 | CX LogP: 5.55 | CX LogD: 5.55 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.63 | Np Likeness Score: -0.27 |
| 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, |
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