ID: ALA5181235
Chembl Id: CHEMBL5181235
PubChem CID: 168276412
Max Phase: Preclinical
Molecular Formula: C15H14N4S
Molecular Weight: 282.37
Associated Items:
Canonical SMILES: Cc1cc(C)nc(Nc2nc(S)nc3ccccc23)c1
Standard InChI: InChI=1S/C15H14N4S/c1-9-7-10(2)16-13(8-9)18-14-11-5-3-4-6-12(11)17-15(20)19-14/h3-8H,1-2H3,(H2,16,17,18,19,20)
Standard InChI Key: PWUBKVBEPBQLHK-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 282.37 | Molecular Weight (Monoisotopic): 282.0939 | AlogP: 3.67 | #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: 9.63 | CX Basic pKa: 5.83 | CX LogP: 4.25 | CX LogD: 4.24 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.56 | 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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