ID: ALA5178715
Chembl Id: CHEMBL5178715
PubChem CID: 168276262
Max Phase: Preclinical
Molecular Formula: C16H15N3S
Molecular Weight: 281.38
Associated Items:
Canonical SMILES: Cc1ccc(Nc2nc(S)nc3ccccc23)c(C)c1
Standard InChI: InChI=1S/C16H15N3S/c1-10-7-8-13(11(2)9-10)17-15-12-5-3-4-6-14(12)18-16(20)19-15/h3-9H,1-2H3,(H2,17,18,19,20)
Standard InChI Key: JVSAVTGOQUFCSS-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 281.38 | Molecular Weight (Monoisotopic): 281.0987 | AlogP: 4.28 | #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: 3.19 | CX LogP: 5.26 | CX LogD: 5.26 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.54 | Np Likeness Score: -1.66 |
| 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] |
Source(1):
