| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4103759
Max Phase: Preclinical
Molecular Formula: C17H13N5OS
Molecular Weight: 335.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CCOc1ccc(-c2nn3c(-c4ccccn4)nnc3s2)cc1
Standard InChI: InChI=1S/C17H13N5OS/c1-2-11-23-13-8-6-12(7-9-13)16-21-22-15(19-20-17(22)24-16)14-5-3-4-10-18-14/h2-10H,1,11H2
Standard InChI Key: RLEZBGHMBKBUBW-UHFFFAOYSA-N
Associated Targets(Human)
dCTP pyrophosphatase 1 562 Activities
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: 335.39 | Molecular Weight (Monoisotopic): 335.0841 | AlogP: 3.48 | #Rotatable Bonds: 5 |
| Polar Surface Area: 65.20 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.06 | CX LogP: 3.61 | CX LogD: 3.61 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.52 | Np Likeness Score: -2.14 |
References
| 1. Llona-Minguez S, Höglund A, Wiita E, Almlöf I, Mateus A, Calderón-Montaño JM, Cazares-Körner C, Homan E, Loseva O, Baranczewski P, Jemth AS, Häggblad M, Martens U, Lundgren B, Artursson P, Lundbäck T, Jenmalm Jensen A, Warpman Berglund U, Scobie M, Helleday T.. (2017) Identification of Triazolothiadiazoles as Potent Inhibitors of the dCTP Pyrophosphatase 1., 60 (5): [PMID:28145708] [10.1021/acs.jmedchem.6b01786] |
Source
Source(1):