| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3144193
Max Phase: Preclinical
Molecular Formula: C16H16N3O8P
Molecular Weight: 409.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc(-c2cn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)c(=O)[nH]c2=O)cc1
Standard InChI: InChI=1S/C16H16N3O8P/c17-6-9-1-3-10(4-2-9)11-7-19(16(22)18-15(11)21)14-5-12(20)13(27-14)8-26-28(23,24)25/h1-4,7,12-14,20H,5,8H2,(H,18,21,22)(H2,23,24,25)/t12-,13+,14+/m0/s1
Standard InChI Key: HDOUTIGHYBDMMB-BFHYXJOUSA-N
Associated Targets(Human)
Thymidylate synthase 1651 Activities
Associated Targets(non-human)
Thymidylate synthase 501 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Thymidylate synthase 842 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 |
|---|
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: 409.29 | Molecular Weight (Monoisotopic): 409.0675 | AlogP: -0.17 | #Rotatable Bonds: 5 |
| Polar Surface Area: 174.87 | Molecular Species: ACID | HBA: 8 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.23 | CX Basic pKa: | CX LogP: -0.11 | CX LogD: -3.64 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.49 | Np Likeness Score: 0.35 |
References
| 1. Chang G, Schwepler D, Decedue CJ, Balzarini J, De Clercq E, Mertes MP.. (1988) Linear free energy relationship studies of enzyme active site binding: thymidylate synthase., 31 (6): [PMID:3373483] [10.1021/jm00401a013] |
Source
Source(1):