| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2335423
Max Phase: Preclinical
Molecular Formula: C25H26N4O3
Molecular Weight: 430.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1nc(N)nc(N)c1C#CC(C)c1cc(OC)cc(-c2ccc3c(c2)OCCO3)c1
Standard InChI: InChI=1S/C25H26N4O3/c1-4-21-20(24(26)29-25(27)28-21)7-5-15(2)17-11-18(13-19(12-17)30-3)16-6-8-22-23(14-16)32-10-9-31-22/h6,8,11-15H,4,9-10H2,1-3H3,(H4,26,27,28,29)
Standard InChI Key: OCUSHEZHCMEOMB-UHFFFAOYSA-N
Associated Targets(Human)
Dihydrofolate reductase 3072 Activities
Associated Targets(non-human)
Dihydrofolate reductase 308 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: 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: 430.51 | Molecular Weight (Monoisotopic): 430.2005 | AlogP: 3.81 | #Rotatable Bonds: 4 |
| Polar Surface Area: 105.51 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.12 | CX LogP: 4.35 | CX LogD: 4.17 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.61 | Np Likeness Score: -0.47 |
References
| 1. Paulsen JL, Viswanathan K, Wright DL, Anderson AC.. (2013) Structural analysis of the active sites of dihydrofolate reductase from two species of Candida uncovers ligand-induced conformational changes shared among species., 23 (5): [PMID:23375226] [10.1016/j.bmcl.2013.01.008] |
Source
Source(1):