| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4565818
Max Phase: Preclinical
Molecular Formula: C23H24N4O4
Molecular Weight: 420.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COCCOc1cc(OC)cc(-c2ccc(Cc3c[nH]c4nc(N)[nH]c(=O)c34)cc2)c1
Standard InChI: InChI=1S/C23H24N4O4/c1-29-7-8-31-19-11-16(10-18(12-19)30-2)15-5-3-14(4-6-15)9-17-13-25-21-20(17)22(28)27-23(24)26-21/h3-6,10-13H,7-9H2,1-2H3,(H4,24,25,26,27,28)
Standard InChI Key: FRDOZQCDHFDZKR-UHFFFAOYSA-N
Associated Targets(non-human)
Bifunctional dihydrofolate reductase-thymidylate synthase (81 Activities)
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: 420.47 | Molecular Weight (Monoisotopic): 420.1798 | AlogP: 3.13 | #Rotatable Bonds: 8 |
| Polar Surface Area: 115.25 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.06 | CX Basic pKa: 2.71 | CX LogP: 3.04 | CX LogD: 3.04 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.38 | Np Likeness Score: -0.31 |
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):