| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4591345
Max Phase: Preclinical
Molecular Formula: C21H16ClN5O4
Molecular Weight: 437.84
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1nc2[nH]cc(Cc3ccc(C(=O)Nc4cc(Cl)ccc4C(=O)O)cc3)c2c(=O)[nH]1
Standard InChI: InChI=1S/C21H16ClN5O4/c22-13-5-6-14(20(30)31)15(8-13)25-18(28)11-3-1-10(2-4-11)7-12-9-24-17-16(12)19(29)27-21(23)26-17/h1-6,8-9H,7H2,(H,25,28)(H,30,31)(H4,23,24,26,27,29)
Standard InChI Key: OBHYLCXTIVOOGV-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: 437.84 | Molecular Weight (Monoisotopic): 437.0891 | AlogP: 3.03 | #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: 3.56 | CX Basic pKa: 1.97 | CX LogP: 3.62 | CX LogD: 0.40 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.32 | Np Likeness Score: -0.75 |
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):