| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3228124
Max Phase: Preclinical
Molecular Formula: C10H17N2O8P
Molecular Weight: 324.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)C(=O)NC1=O
Standard InChI: InChI=1S/C10H17N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h5-8,13H,2-4H2,1H3,(H,11,14,15)(H2,16,17,18)/t5?,6-,7+,8+/m0/s1
Standard InChI Key: PGRQANKWVMVANW-UNYLCCJPSA-N
Associated Targets(non-human)
Thymidylate synthase 501 Activities
Molecule Features
| Natural Product: Yes | 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: 324.23 | Molecular Weight (Monoisotopic): 324.0723 | AlogP: -1.24 | #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: -1.45 | CX LogD: -4.98 |
| Aromatic Rings: 0 | Heavy Atoms: 21 | QED Weighted: 0.47 | Np Likeness Score: 1.25 |
References
| 1. 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):