| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4168259
Max Phase: Preclinical
Molecular Formula: C15H12N2O2S
Molecular Weight: 284.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1NC(=S)NC(=O)C1=C/C=C/C=C/c1ccccc1
Standard InChI: InChI=1S/C15H12N2O2S/c18-13-12(14(19)17-15(20)16-13)10-6-2-5-9-11-7-3-1-4-8-11/h1-10H,(H2,16,17,18,19,20)/b6-2+,9-5+
Standard InChI Key: ZKKYXFNAVPQLOP-VDESZNBCSA-N
Associated Targets(Human)
CHL-1 186 Activities
UACC-903 393 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 284.34 | Molecular Weight (Monoisotopic): 284.0619 | AlogP: 1.71 | #Rotatable Bonds: 3 |
| Polar Surface Area: 58.20 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.44 | CX Basic pKa: | CX LogP: 2.73 | CX LogD: 2.45 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.38 | Np Likeness Score: -0.25 |
References
| 1. Ramisetti SR, Pandey MK, Lee SY, Karelia D, Narayan S, Amin S, Sharma AK.. (2018) Design and synthesis of novel thiobarbituric acid derivatives targeting both wild-type and BRAF-mutated melanoma cells., 143 [PMID:29133035] [10.1016/j.ejmech.2017.11.006] |
Source
Source(1):