| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4562561
Max Phase: Preclinical
Molecular Formula: C22H17N5O6
Molecular Weight: 447.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1nc2[nH]cc(Cc3ccc(C(=O)Nc4cc(C(=O)O)ccc4C(=O)O)cc3)c2c(=O)[nH]1
Standard InChI: InChI=1S/C22H17N5O6/c23-22-26-17-16(19(29)27-22)13(9-24-17)7-10-1-3-11(4-2-10)18(28)25-15-8-12(20(30)31)5-6-14(15)21(32)33/h1-6,8-9H,7H2,(H,25,28)(H,30,31)(H,32,33)(H4,23,24,26,27,29)
Standard InChI Key: UKZJDHHDTGYQBX-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: 447.41 | Molecular Weight (Monoisotopic): 447.1179 | AlogP: 2.07 | #Rotatable Bonds: 6 |
| 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: 2.99 | CX Basic pKa: 1.93 | CX LogP: 2.49 | CX LogD: -3.65 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.26 | Np Likeness Score: -0.52 |
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):