| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4175148
Max Phase: Preclinical
Molecular Formula: C19H16N2O2S
Molecular Weight: 336.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN1C(=O)/C(=C/C=C/c2cccc3ccccc23)C(=O)NC1=S
Standard InChI: InChI=1S/C19H16N2O2S/c1-2-21-18(23)16(17(22)20-19(21)24)12-6-10-14-9-5-8-13-7-3-4-11-15(13)14/h3-12H,2H2,1H3,(H,20,22,24)/b10-6+,16-12+
Standard InChI Key: GLVPOCYTZXVYNM-RTTAIKLSSA-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: 336.42 | Molecular Weight (Monoisotopic): 336.0932 | AlogP: 3.04 | #Rotatable Bonds: 3 |
| Polar Surface Area: 49.41 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.70 | CX Basic pKa: | CX LogP: 3.77 | CX LogD: 3.60 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.53 | Np Likeness Score: -1.06 |
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):