| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4175037
Max Phase: Preclinical
Molecular Formula: C14H12N2O2S2
Molecular Weight: 304.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CCN1C(=O)/C(=C\C=C\c2cccs2)C(=O)NC1=S
Standard InChI: InChI=1S/C14H12N2O2S2/c1-2-8-16-13(18)11(12(17)15-14(16)19)7-3-5-10-6-4-9-20-10/h2-7,9H,1,8H2,(H,15,17,19)/b5-3+,11-7-
Standard InChI Key: DNWMSHFEJKMXOO-PGACXJNKSA-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: 304.40 | Molecular Weight (Monoisotopic): 304.0340 | AlogP: 2.12 | #Rotatable Bonds: 4 |
| Polar Surface Area: 49.41 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.69 | CX Basic pKa: | CX LogP: 3.07 | CX LogD: 2.89 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.40 | Np Likeness Score: -1.84 |
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):