ID: ALA5180675
Chembl Id: CHEMBL5180675
PubChem CID: 2755103
Max Phase: Preclinical
Molecular Formula: C18H13N3S
Molecular Weight: 303.39
Associated Items:
Canonical SMILES: Sc1nc(Nc2cccc3ccccc23)c2ccccc2n1
Standard InChI: InChI=1S/C18H13N3S/c22-18-20-16-10-4-3-9-14(16)17(21-18)19-15-11-5-7-12-6-1-2-8-13(12)15/h1-11H,(H2,19,20,21,22)
Standard InChI Key: OHINBLHJFOXSPQ-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: 303.39 | Molecular Weight (Monoisotopic): 303.0830 | AlogP: 4.82 | #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: 9.89 | CX Basic pKa: 3.03 | CX LogP: 5.22 | CX LogD: 5.22 |
| Aromatic Rings: 4 | Heavy Atoms: 22 | QED Weighted: 0.41 | Np Likeness Score: -1.17 |
| 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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