ID: ALA523359
Chembl Id: CHEMBL523359
Max Phase: Preclinical
Molecular Formula: C19H19ClN2O
Molecular Weight: 326.83
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)CC/N=c1\cc(-c2ccccc2)oc2ccc(Cl)cc12
Standard InChI: InChI=1S/C19H19ClN2O/c1-22(2)11-10-21-17-13-19(14-6-4-3-5-7-14)23-18-9-8-15(20)12-16(17)18/h3-9,12-13H,10-11H2,1-2H3/b21-17+
Standard InChI Key: CGCPHTXCNKUKRK-HEHNFIMWSA-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: 326.83 | Molecular Weight (Monoisotopic): 326.1186 | AlogP: 4.22 | #Rotatable Bonds: 4 |
| Polar Surface Area: 28.74 | Molecular Species: BASE | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.52 | CX LogP: 3.83 | CX LogD: 2.68 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.72 | Np Likeness Score: -0.63 |
| 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):
