| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3144192
Max Phase: Preclinical
Molecular Formula: C17H22N3O8P
Molecular Weight: 427.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)c1ccc(-c2cn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)c(=O)[nH]c2=O)cc1
Standard InChI: InChI=1S/C17H22N3O8P/c1-19(2)11-5-3-10(4-6-11)12-8-20(17(23)18-16(12)22)15-7-13(21)14(28-15)9-27-29(24,25)26/h3-6,8,13-15,21H,7,9H2,1-2H3,(H,18,22,23)(H2,24,25,26)/t13-,14+,15+/m0/s1
Standard InChI Key: ZWVQFRZANSMQRB-RRFJBIMHSA-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 |
|---|
Thymidylate synthase 842 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 427.35 | Molecular Weight (Monoisotopic): 427.1145 | AlogP: 0.03 | #Rotatable Bonds: 6 |
| Polar Surface Area: 154.32 | 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: 4.02 | CX LogP: -0.94 | CX LogD: -3.38 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.47 | Np Likeness Score: 0.42 |
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):