| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4876915
Max Phase: Preclinical
Molecular Formula: C17H13N5OS
Molecular Weight: 335.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: c1ccc(-c2nnc(SCc3cn(-c4ccccc4)nn3)o2)cc1
Standard InChI: InChI=1S/C17H13N5OS/c1-3-7-13(8-4-1)16-19-20-17(23-16)24-12-14-11-22(21-18-14)15-9-5-2-6-10-15/h1-11H,12H2
Standard InChI Key: MZYJLCFNWACNAT-UHFFFAOYSA-N
Associated Targets(Human)
Thymidylate synthase 1651 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 3.61 | #Rotatable Bonds: 5 |
| Polar Surface Area: 69.63 | 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: | CX LogP: 3.49 | CX LogD: 3.49 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.52 | Np Likeness Score: -2.31 |
References
| 1. Alam MM, Malebari AM, Syed N, Neamatallah T, Almalki ASA, Elhenawy AA, Obaid RJ, Alsharif MA.. (2021) Design, synthesis and molecular docking studies of thymol based 1,2,3-triazole hybrids as thymidylate synthase inhibitors and apoptosis inducers against breast cancer cells., 38 [PMID:33894490] [10.1016/j.bmc.2021.116136] |
Source
Source(1):