| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA286618
Max Phase: Preclinical
Molecular Formula: C20H25N5O2
Molecular Weight: 367.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cccc(OCCOc2cccc(N3C(N)=NC(N)=NC3(C)C)c2)c1
Standard InChI: InChI=1S/C20H25N5O2/c1-14-6-4-8-16(12-14)26-10-11-27-17-9-5-7-15(13-17)25-19(22)23-18(21)24-20(25,2)3/h4-9,12-13H,10-11H2,1-3H3,(H4,21,22,23,24)
Standard InChI Key: QYEMDAVEYDQKJW-UHFFFAOYSA-N
Associated Targets(non-human)
Dihydrofolate reductase 392 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: 367.45 | Molecular Weight (Monoisotopic): 367.2008 | AlogP: 2.64 | #Rotatable Bonds: 6 |
| 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: 8.02 | CX LogP: 3.10 | CX LogD: 2.39 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.76 | Np Likeness Score: -0.75 |
References
| 1. Hansch C, Hathaway BA, Guo ZR, Selassie CD, Dietrich SW, Blaney JM, Langridge R, Volz KW, Kaufman BT.. (1984) Crystallography, quantitative structure-activity relationships, and molecular graphics in a comparative analysis of the inhibition of dihydrofolate reductase from chicken liver and Lactobacillus casei by 4,6-diamino-1,2-dihydro-2,2-dimethyl-1-(substituted-phenyl)-s-triazine s., 27 (2): [PMID:6420569] [10.1021/jm00368a006] |
Source
Source(1):