| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3144194
Max Phase: Preclinical
Molecular Formula: C16H16F3N2O8P
Molecular Weight: 452.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)cc1-c1ccc(C(F)(F)F)cc1
Standard InChI: InChI=1S/C16H16F3N2O8P/c17-16(18,19)9-3-1-8(2-4-9)10-6-21(15(24)20-14(10)23)13-5-11(22)12(29-13)7-28-30(25,26)27/h1-4,6,11-13,22H,5,7H2,(H,20,23,24)(H2,25,26,27)/t11-,12+,13+/m0/s1
Standard InChI Key: KCWQZALHXQHMOQ-YNEHKIRRSA-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 |
|---|
Properties
| Molecular Weight: 452.28 | Molecular Weight (Monoisotopic): 452.0596 | AlogP: 0.98 | #Rotatable Bonds: 5 |
| Polar Surface Area: 151.08 | Molecular Species: ACID | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.23 | CX Basic pKa: | CX LogP: 0.91 | CX LogD: -2.62 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.49 | Np Likeness Score: 0.34 |
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):