| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4176101
Max Phase: Preclinical
Molecular Formula: C12H9N3O2S
Molecular Weight: 259.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1NC(=S)NC(=O)C1=C/C=C/c1cccnc1
Standard InChI: InChI=1S/C12H9N3O2S/c16-10-9(11(17)15-12(18)14-10)5-1-3-8-4-2-6-13-7-8/h1-7H,(H2,14,15,16,17,18)/b3-1+
Standard InChI Key: YHNNYZJHKOLXBZ-HNQUOIGGSA-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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 259.29 | Molecular Weight (Monoisotopic): 259.0415 | AlogP: 0.55 | #Rotatable Bonds: 2 |
| Polar Surface Area: 71.09 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.44 | CX Basic pKa: 4.88 | CX LogP: 0.98 | CX LogD: 0.71 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.46 | Np Likeness Score: -0.94 |
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):