| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1617293
Max Phase: Preclinical
Molecular Formula: C20H24ClN5O2
Molecular Weight: 401.90
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)N=C(N)N=C(N)N1c1ccc(OCCCOc2ccccc2)c(Cl)c1
Standard InChI: InChI=1S/C20H24ClN5O2/c1-20(2)25-18(22)24-19(23)26(20)14-9-10-17(16(21)13-14)28-12-6-11-27-15-7-4-3-5-8-15/h3-5,7-10,13H,6,11-12H2,1-2H3,(H4,22,23,24,25)
Standard InChI Key: UTCUREXCXPTEBS-UHFFFAOYSA-N
Associated Targets(non-human)
Dihydrofolate reductase 1415 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: 401.90 | Molecular Weight (Monoisotopic): 401.1619 | AlogP: 3.37 | #Rotatable Bonds: 7 |
| Polar Surface Area: 98.46 | 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: 7.91 | CX LogP: 3.25 | CX LogD: 2.63 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.69 | Np Likeness Score: -0.75 |
References
| 1. Srinivasan B, Tonddast-Navaei S, Skolnick J.. (2015) Ligand binding studies, preliminary structure-activity relationship and detailed mechanistic characterization of 1-phenyl-6,6-dimethyl-1,3,5-triazine-2,4-diamine derivatives as inhibitors of Escherichia coli dihydrofolate reductase., 103 [PMID:26414808] [10.1016/j.ejmech.2015.08.021] |
Source
Source(1):