ID: ALA5194037
Chembl Id: CHEMBL5194037
PubChem CID: 168289673
Max Phase: Preclinical
Molecular Formula: C15H13N3OS
Molecular Weight: 283.36
Associated Items:
Canonical SMILES: COc1ccccc1Nc1nc(S)nc2ccccc12
Standard InChI: InChI=1S/C15H13N3OS/c1-19-13-9-5-4-8-12(13)16-14-10-6-2-3-7-11(10)17-15(20)18-14/h2-9H,1H3,(H2,16,17,18,20)
Standard InChI Key: GPLMKDJRLCKSJB-UHFFFAOYSA-N
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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 |
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| Molecular Weight: 283.36 | Molecular Weight (Monoisotopic): 283.0779 | AlogP: 3.67 | #Rotatable Bonds: 3 |
| Polar Surface Area: 47.04 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.63 | CX Basic pKa: 2.92 | CX LogP: 4.07 | CX LogD: 4.07 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.57 | Np Likeness Score: -1.21 |
| 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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