| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4857252
Max Phase: Preclinical
Molecular Formula: C21H24F3N5O4
Molecular Weight: 467.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C1CCC(c2ccccc2)N1C(=O)c1cn(CCCNC(=O)C(F)(F)F)nn1
Standard InChI: InChI=1S/C21H24F3N5O4/c1-2-33-19(31)17-10-9-16(14-7-4-3-5-8-14)29(17)18(30)15-13-28(27-26-15)12-6-11-25-20(32)21(22,23)24/h3-5,7-8,13,16-17H,2,6,9-12H2,1H3,(H,25,32)
Standard InChI Key: CDBJJPCFZVVCER-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: 467.45 | Molecular Weight (Monoisotopic): 467.1780 | AlogP: 2.26 | #Rotatable Bonds: 8 |
| Polar Surface Area: 106.42 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.56 | CX Basic pKa: | CX LogP: 2.30 | CX LogD: 2.11 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.47 | Np Likeness Score: -1.39 |
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):