| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA314939
Max Phase: Preclinical
Molecular Formula: C26H24N6O
Molecular Weight: 436.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc(C(c2ccco2)N2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)cc1
Standard InChI: InChI=1S/C26H24N6O/c1-3-8-20(9-4-1)24(23-12-7-17-33-23)30-13-15-31(16-14-30)25-22-18-29-32(26(22)28-19-27-25)21-10-5-2-6-11-21/h1-12,17-19,24H,13-16H2
Standard InChI Key: TXENEMRXNGJVES-UHFFFAOYSA-N
Associated Targets(Human)
Rhabdomyosarcoma cell 40 Activities
Associated Targets(non-human)
Enterovirus 1116 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Coxsackievirus 559 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 436.52 | Molecular Weight (Monoisotopic): 436.2012 | AlogP: 4.32 | #Rotatable Bonds: 5 |
| Polar Surface Area: 63.22 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.23 | CX LogP: 4.64 | CX LogD: 4.41 |
| Aromatic Rings: 5 | Heavy Atoms: 33 | QED Weighted: 0.41 | Np Likeness Score: -1.83 |
References
| 1. Chern JH, Shia KS, Hsu TA, Tai CL, Lee CC, Lee YC, Chang CS, Tseng SN, Shih SR.. (2004) Design, synthesis, and structure-activity relationships of pyrazolo[3,4-d]pyrimidines: a novel class of potent enterovirus inhibitors., 14 (10): [PMID:15109643] [10.1016/j.bmcl.2004.02.092] |
Source
Source(1):