| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3144338
Max Phase: Preclinical
Molecular Formula: C9H15N2O8P
Molecular Weight: 310.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1CCN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)C(=O)N1
Standard InChI: InChI=1S/C9H15N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h5-6,8,12H,1-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1
Standard InChI Key: WQQZADPPRABIFU-SHYZEUOFSA-N
Associated Targets(non-human)
Thymidylate synthase 501 Activities
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: 310.20 | Molecular Weight (Monoisotopic): 310.0566 | AlogP: -1.49 | #Rotatable Bonds: 4 |
| Polar Surface Area: 145.63 | Molecular Species: ACID | HBA: 6 | 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: -2.00 | CX LogD: -5.52 |
| Aromatic Rings: 0 | Heavy Atoms: 20 | QED Weighted: 0.46 | Np Likeness Score: 1.24 |
References
| 1. Andrews PR, Craik DJ, Martin JL.. (1984) Functional group contributions to drug-receptor interactions., 27 (12): [PMID:6094812] [10.1021/jm00378a021] |
| 2. Park JS, Chang CT, Mertes MP.. (1979) Enzyme affinity of the 5,6-dihydro derivatives of the substrate and product of thymidylate synthetase catalysis., 22 (3): [PMID:106122] [10.1021/jm00189a021] |
Source
Source(1):