| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3634634
Max Phase: Preclinical
Molecular Formula: C12H18N6
Molecular Weight: 246.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)N=C(N)N=C(N)N1c1ccc(CN)cc1
Standard InChI: InChI=1S/C12H18N6/c1-12(2)17-10(14)16-11(15)18(12)9-5-3-8(7-13)4-6-9/h3-6H,7,13H2,1-2H3,(H4,14,15,16,17)
Standard InChI Key: AFRWRNQNACDMJY-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: 246.32 | Molecular Weight (Monoisotopic): 246.1593 | AlogP: 0.33 | #Rotatable Bonds: 2 |
| Polar Surface Area: 106.02 | Molecular Species: BASE | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.42 | CX LogP: 0.22 | CX LogD: -2.82 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.70 | Np Likeness Score: -0.19 |
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):