| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4451239
Max Phase: Preclinical
Molecular Formula: C23H19N5O6
Molecular Weight: 461.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1nc2[nH]cc(Cc3ccc(C(=O)Nc4cc(C(=O)O)ccc4CC(=O)O)cc3)c2c(=O)[nH]1
Standard InChI: InChI=1S/C23H19N5O6/c24-23-27-19-18(21(32)28-23)15(10-25-19)7-11-1-3-12(4-2-11)20(31)26-16-8-14(22(33)34)6-5-13(16)9-17(29)30/h1-6,8,10H,7,9H2,(H,26,31)(H,29,30)(H,33,34)(H4,24,25,27,28,32)
Standard InChI Key: FDEJWGPULAIBRF-UHFFFAOYSA-N
Associated Targets(Human)
TYMS Tclin Thymidylate synthase (1651 Activities)
Associated Targets(non-human)
Bifunctional dihydrofolate reductase-thymidylate synthase (81 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: Unknown | 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: 461.43 | Molecular Weight (Monoisotopic): 461.1335 | AlogP: 2.00 | #Rotatable Bonds: 7 |
| Polar Surface Area: 191.26 | Molecular Species: ACID | HBA: 6 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.39 | CX Basic pKa: 2.35 | CX LogP: 1.89 | CX LogD: -4.44 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.24 | Np Likeness Score: -0.45 |
References
| 1. Czyzyk DJ, Valhondo M, Deiana L, Tirado-Rives J, Jorgensen WL, Anderson KS.. (2019) Structure activity relationship towards design of cryptosporidium specific thymidylate synthase inhibitors., 183 [PMID:31536894] [10.1016/j.ejmech.2019.111673] |
Source
Source(1):