| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4177462
Max Phase: Preclinical
Molecular Formula: C15H14N2O3S
Molecular Weight: 302.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN1C(=O)/C(=C\C=C\C=C\c2ccco2)C(=O)NC1=S
Standard InChI: InChI=1S/C15H14N2O3S/c1-2-17-14(19)12(13(18)16-15(17)21)9-5-3-4-7-11-8-6-10-20-11/h3-10H,2H2,1H3,(H,16,18,21)/b5-3+,7-4+,12-9-
Standard InChI Key: RWOPIXPNFHZSRA-LYDVKKHVSA-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 |
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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: 302.36 | Molecular Weight (Monoisotopic): 302.0725 | AlogP: 2.04 | #Rotatable Bonds: 4 |
| Polar Surface Area: 62.55 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.70 | CX Basic pKa: | CX LogP: 2.37 | CX LogD: 2.19 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.40 | Np Likeness Score: -1.05 |
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):