ID: ALA5169979
Chembl Id: CHEMBL5169979
PubChem CID: 121020889
Max Phase: Preclinical
Molecular Formula: C13H10N4S
Molecular Weight: 254.32
Associated Items:
Canonical SMILES: Sc1nc(Nc2ccncc2)c2ccccc2n1
Standard InChI: InChI=1S/C13H10N4S/c18-13-16-11-4-2-1-3-10(11)12(17-13)15-9-5-7-14-8-6-9/h1-8H,(H2,14,15,16,17,18)
Standard InChI Key: WQVPWDGQKANGHA-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: 254.32 | Molecular Weight (Monoisotopic): 254.0626 | AlogP: 3.06 | #Rotatable Bonds: 2 |
| Polar Surface Area: 50.70 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.45 | CX Basic pKa: 7.67 | CX LogP: 2.87 | CX LogD: 2.63 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.54 | Np Likeness Score: -1.46 |
| 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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