| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4570994
Max Phase: Preclinical
Molecular Formula: C21H16N6O2
Molecular Weight: 384.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N#Cc1ccccc1NC(=O)c1ccc(Cc2c[nH]c3nc(N)[nH]c(=O)c23)cc1
Standard InChI: InChI=1S/C21H16N6O2/c22-10-14-3-1-2-4-16(14)25-19(28)13-7-5-12(6-8-13)9-15-11-24-18-17(15)20(29)27-21(23)26-18/h1-8,11H,9H2,(H,25,28)(H4,23,24,26,27,29)
Standard InChI Key: WAVUBBWBRXZLDW-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: 384.40 | Molecular Weight (Monoisotopic): 384.1335 | AlogP: 2.55 | #Rotatable Bonds: 4 |
| Polar Surface Area: 140.45 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.06 | CX Basic pKa: 2.25 | CX LogP: 2.71 | CX LogD: 2.71 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.43 | Np Likeness Score: -1.02 |
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):