| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2282813
Max Phase: Preclinical
Molecular Formula: C18H20N4O4
Molecular Weight: 356.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(Cc2cnc(N)nc2N)cc(C#CCCC(=O)O)c1OC
Standard InChI: InChI=1S/C18H20N4O4/c1-25-14-9-11(8-13-10-21-18(20)22-17(13)19)7-12(16(14)26-2)5-3-4-6-15(23)24/h7,9-10H,4,6,8H2,1-2H3,(H,23,24)(H4,19,20,21,22)
Standard InChI Key: NTEDBEJGQHMAKR-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: 356.38 | Molecular Weight (Monoisotopic): 356.1485 | AlogP: 1.47 | #Rotatable Bonds: 6 |
| Polar Surface Area: 133.58 | Molecular Species: ACID | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.60 | CX Basic pKa: 8.16 | CX LogP: 0.30 | CX LogD: -0.13 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.66 | Np Likeness Score: 0.18 |
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):