| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2282811
Max Phase: Preclinical
Molecular Formula: C20H22ClN5
Molecular Weight: 367.88
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1nc(N)nc(N)c1-c1ccc(Cl)c(N(C)Cc2ccccc2)c1
Standard InChI: InChI=1S/C20H22ClN5/c1-3-16-18(19(22)25-20(23)24-16)14-9-10-15(21)17(11-14)26(2)12-13-7-5-4-6-8-13/h4-11H,3,12H2,1-2H3,(H4,22,23,24,25)
Standard InChI Key: KCDGAWMTJFRVMI-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: 367.88 | Molecular Weight (Monoisotopic): 367.1564 | AlogP: 4.16 | #Rotatable Bonds: 5 |
| Polar Surface Area: 81.06 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.77 | CX LogP: 4.58 | CX LogD: 4.07 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.71 | Np Likeness Score: -1.15 |
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):