| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2282812
Max Phase: Preclinical
Molecular Formula: C24H34F3N3O3
Molecular Weight: 469.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(C)c2c(OC3CCCCC3C(F)(F)F)c(OC)cc(NC(C)CCCN)c2n1
Standard InChI: InChI=1S/C24H34F3N3O3/c1-14-12-20(32-4)30-22-17(29-15(2)8-7-11-28)13-19(31-3)23(21(14)22)33-18-10-6-5-9-16(18)24(25,26)27/h12-13,15-16,18,29H,5-11,28H2,1-4H3
Standard InChI Key: DANVDBHAJGECBA-UHFFFAOYSA-N
Associated Targets(non-human)
Dihydrofolate reductase 1239 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: 469.55 | Molecular Weight (Monoisotopic): 469.2552 | AlogP: 5.60 | #Rotatable Bonds: 9 |
| Polar Surface Area: 78.63 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 10.20 | CX LogP: 4.73 | CX LogD: 2.07 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.50 | Np Likeness Score: -0.17 |
References
| 1. Kiani YS, Kalsoom S, Riaz N. (2013) In silico ligand-based pharmacophore model generation for the identification of novel Pneumocystis carinii DHFR inhibitors, 22 (2): [10.1007/s00044-012-0082-2] |
Source
Source(1):