| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1652302
Max Phase: Preclinical
Molecular Formula: C14H16N2O
Molecular Weight: 228.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CC(=O)N1N=Cc2ccccc2C1CCC
Standard InChI: InChI=1S/C14H16N2O/c1-3-7-13-12-9-6-5-8-11(12)10-15-16(13)14(17)4-2/h4-6,8-10,13H,2-3,7H2,1H3
Standard InChI Key: VNDLFLVGQDYAQO-UHFFFAOYSA-N
Associated Targets(non-human)
Dihydrofolate reductase 135 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: 228.29 | Molecular Weight (Monoisotopic): 228.1263 | AlogP: 2.89 | #Rotatable Bonds: 3 |
| Polar Surface Area: 32.67 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.83 | CX LogP: 3.22 | CX LogD: 3.22 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.73 | Np Likeness Score: -0.12 |
References
| 1. Bourne CR, Bunce RA, Bourne PC, Berlin KD, Barrow EW, Barrow WW.. (2009) Crystal structure of Bacillus anthracis dihydrofolate reductase with the dihydrophthalazine-based trimethoprim derivative RAB1 provides a structural explanation of potency and selectivity., 53 (7): [PMID:19364848] [10.1128/aac.01666-08] |
Source
Source(1):