| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5274476
Max Phase: Preclinical
Molecular Formula: C14H10N2OS
Molecular Weight: 254.31
Associated Items:
Representations
Canonical SMILES: O=c1[nH]c(/C=C/c2cccs2)nc2ccccc12
Standard InChI: InChI=1S/C14H10N2OS/c17-14-11-5-1-2-6-12(11)15-13(16-14)8-7-10-4-3-9-18-10/h1-9H,(H,15,16,17)/b8-7+
Standard InChI Key: VQVPIIXXSZEBSJ-BQYQJAHWSA-N
Associated Targets(Human)
CAL-27 814 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 254.31 | Molecular Weight (Monoisotopic): 254.0514 | AlogP: 3.16 | #Rotatable Bonds: 2 |
| Polar Surface Area: 45.75 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.94 | CX Basic pKa: 4.63 | CX LogP: 3.05 | CX LogD: 3.05 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.76 | Np Likeness Score: -1.68 |
References
| 1. Parshuram Satpute D, Shirwadkar U, Kumar Tharalla A, Dattatray Shinde S, Nikhil Vaidya G, Joshi S, Patel Vatsa P, Jain A, Singh AA, Garg R, Mandoli A, Kumar D.. (2023) Discovery of fluorinated 2‑Styryl 4(3H)-quinazolinone as potential therapeutic hit for oral cancer., 81 [PMID:36796126] [10.1016/j.bmc.2023.117193] |
Source
Source(1):