| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4536417
Max Phase: Preclinical
Molecular Formula: C21H17N5O4
Molecular Weight: 403.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1nc2[nH]cc(Cc3ccc(C(=O)Nc4ccccc4C(=O)O)cc3)c2c(=O)[nH]1
Standard InChI: InChI=1S/C21H17N5O4/c22-21-25-17-16(19(28)26-21)13(10-23-17)9-11-5-7-12(8-6-11)18(27)24-15-4-2-1-3-14(15)20(29)30/h1-8,10H,9H2,(H,24,27)(H,29,30)(H4,22,23,25,26,28)
Standard InChI Key: NQGAZNWSUPTLIO-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: 403.40 | Molecular Weight (Monoisotopic): 403.1281 | AlogP: 2.37 | #Rotatable Bonds: 5 |
| Polar Surface Area: 153.96 | Molecular Species: ACID | HBA: 5 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.57 | CX Basic pKa: 2.10 | CX LogP: 3.00 | CX LogD: -0.20 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.34 | Np Likeness Score: -0.57 |
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):