| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3134009
Max Phase: Preclinical
Molecular Formula: C39H42N2O6
Molecular Weight: 634.77
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(CN(C(=O)Nc2ccc(CCC(=O)O)cc2Cc2ccccc2)C(=O)c2ccc(CCC(=O)O)c(CC(C)C)c2)cc1
Standard InChI: InChI=1S/C39H42N2O6/c1-26(2)21-33-24-32(16-15-31(33)17-20-37(44)45)38(46)41(25-30-11-9-27(3)10-12-30)39(47)40-35-18-13-29(14-19-36(42)43)23-34(35)22-28-7-5-4-6-8-28/h4-13,15-16,18,23-24,26H,14,17,19-22,25H2,1-3H3,(H,40,47)(H,42,43)(H,44,45)
Standard InChI Key: OBHMCYCQVFWKQM-UHFFFAOYSA-N
Associated Targets(non-human)
Bifunctional dihydrofolate reductase-thymidylate synthase 52 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: 634.77 | Molecular Weight (Monoisotopic): 634.3043 | AlogP: 7.69 | #Rotatable Bonds: 14 |
| Polar Surface Area: 124.01 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.91 | CX Basic pKa: | CX LogP: 9.13 | CX LogD: 3.08 |
| Aromatic Rings: 4 | Heavy Atoms: 47 | QED Weighted: 0.13 | Np Likeness Score: -0.30 |
References
| 1. Martucci WE, Rodriguez JM, Vargo MA, Marr M, Hamilton AD, Anderson KS.. (2013) Exploring novel strategies for AIDS protozoal pathogens: α-helix mimetics targeting a key allosteric protein-protein interaction in C. hominis TS-DHFR., 4 (9): [PMID:24324854] [10.1039/c3md00141e] |
Source
Source(1):