ID: ALA5170172
Chembl Id: CHEMBL5170172
PubChem CID: 168270298
Max Phase: Preclinical
Molecular Formula: C27H24N4O2S
Molecular Weight: 468.58
Associated Items:
Canonical SMILES: CC(C)(C)c1ccc2oc(=O)cc(CSc3nc(Nc4ccncc4)c4ccccc4n3)c2c1
Standard InChI: InChI=1S/C27H24N4O2S/c1-27(2,3)18-8-9-23-21(15-18)17(14-24(32)33-23)16-34-26-30-22-7-5-4-6-20(22)25(31-26)29-19-10-12-28-13-11-19/h4-15H,16H2,1-3H3,(H,28,29,30,31)
Standard InChI Key: ZHXSSWIXZCZYMS-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: | 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 |
|---|
| Molecular Weight: 468.58 | Molecular Weight (Monoisotopic): 468.1620 | AlogP: 6.46 | #Rotatable Bonds: 5 |
| Polar Surface Area: 80.91 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.68 | CX LogP: 6.31 | CX LogD: 5.93 |
| Aromatic Rings: 5 | Heavy Atoms: 34 | QED Weighted: 0.18 | Np Likeness Score: -1.37 |
| 1. Hwu JR, Kapoor M, Gupta NK, Tsay SC, Huang WC, Tan KT, Hu YC, Lyssen P, Neyts J.. (2022) Synthesis and antiviral activities of quinazolinamine-coumarin conjugates toward chikungunya and hepatitis C viruses., 232 [PMID:35176562] [10.1016/j.ejmech.2022.114164] |
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