ID: ALA5207450
Chembl Id: CHEMBL5207450
Cas Number: 35696-83-4
PubChem CID: 866371
Max Phase: Preclinical
Molecular Formula: C14H11N3S
Molecular Weight: 253.33
Associated Items:
Canonical SMILES: Sc1nc(Nc2ccccc2)c2ccccc2n1
Standard InChI: InChI=1S/C14H11N3S/c18-14-16-12-9-5-4-8-11(12)13(17-14)15-10-6-2-1-3-7-10/h1-9H,(H2,15,16,17,18)
Standard InChI Key: ADLSBRLSQMUINQ-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 |
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| Molecular Weight: 253.33 | Molecular Weight (Monoisotopic): 253.0674 | AlogP: 3.66 | #Rotatable Bonds: 2 |
| Polar Surface Area: 37.81 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.77 | CX Basic pKa: 3.12 | CX LogP: 4.23 | CX LogD: 4.23 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.54 | Np Likeness Score: -1.27 |
| 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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