ID: ALA5176148
Chembl Id: CHEMBL5176148
PubChem CID: 168276543
Max Phase: Preclinical
Molecular Formula: C29H27N3O3S
Molecular Weight: 497.62
Associated Items:
Canonical SMILES: COc1ccccc1Nc1nc(SCc2cc(=O)oc3ccc(C(C)(C)C)cc23)nc2ccccc12
Standard InChI: InChI=1S/C29H27N3O3S/c1-29(2,3)19-13-14-24-21(16-19)18(15-26(33)35-24)17-36-28-31-22-10-6-5-9-20(22)27(32-28)30-23-11-7-8-12-25(23)34-4/h5-16H,17H2,1-4H3,(H,30,31,32)
Standard InChI Key: WWRVZCAMFBTSKC-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 497.62 | Molecular Weight (Monoisotopic): 497.1773 | AlogP: 7.08 | #Rotatable Bonds: 6 |
| Polar Surface Area: 77.25 | 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: 4.20 | CX LogP: 7.37 | CX LogD: 7.37 |
| Aromatic Rings: 5 | Heavy Atoms: 36 | QED Weighted: 0.15 | Np Likeness Score: -1.24 |
| 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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