| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3112977
Max Phase: Preclinical
Molecular Formula: C31H31IN2O6
Molecular Weight: 654.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cc(I)c(=O)[nH]c3=O)C[C@@H]2C)(c2ccccc2)c2ccc(OC)cc2)cc1
Standard InChI: InChI=1S/C31H31IN2O6/c1-20-17-28(34-18-26(32)29(35)33-30(34)36)40-27(20)19-39-31(21-7-5-4-6-8-21,22-9-13-24(37-2)14-10-22)23-11-15-25(38-3)16-12-23/h4-16,18,20,27-28H,17,19H2,1-3H3,(H,33,35,36)/t20-,27+,28+/m0/s1
Standard InChI Key: QFAHBGKDHPIJEW-KSCXJQRSSA-N
Associated Targets(non-human)
Dihydrofolate reductase 1637 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 654.50 | Molecular Weight (Monoisotopic): 654.1227 | AlogP: 5.09 | #Rotatable Bonds: 9 |
| Polar Surface Area: 91.78 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.46 | CX Basic pKa: | CX LogP: 6.03 | CX LogD: 5.99 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.20 | Np Likeness Score: 0.05 |
References
| 1. Sharma H, Landau MJ, Sullivan TJ, Kumar VP, Dahlgren MK, Jorgensen WL, Anderson KS.. (2014) Virtual screening reveals allosteric inhibitors of the Toxoplasma gondii thymidylate synthase-dihydrofolate reductase., 24 (4): [PMID:24440298] [10.1016/j.bmcl.2013.12.039] |
Source
Source(1):