| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA212812
Max Phase: Preclinical
Molecular Formula: C16H22N4O3
Molecular Weight: 318.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(c1cc(OC)c(OC)c(OC)c1)c1cnc(N)nc1N
Standard InChI: InChI=1S/C16H22N4O3/c1-5-10(11-8-19-16(18)20-15(11)17)9-6-12(21-2)14(23-4)13(7-9)22-3/h6-8,10H,5H2,1-4H3,(H4,17,18,19,20)
Standard InChI Key: UMOPJMHCPYLNJQ-UHFFFAOYSA-N
Associated Targets(non-human)
Bifunctional dihydrofolate reductase-thymidylate synthase 52 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: 318.38 | Molecular Weight (Monoisotopic): 318.1692 | AlogP: 2.21 | #Rotatable Bonds: 6 |
| Polar Surface Area: 105.51 | 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: 7.10 | CX LogP: 2.02 | CX LogD: 1.85 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.84 | Np Likeness Score: -0.04 |
References
| 1. Popov VM, Chan DC, Fillingham YA, Atom Yee W, Wright DL, Anderson AC.. (2006) Analysis of complexes of inhibitors with Cryptosporidium hominis DHFR leads to a new trimethoprim derivative., 16 (16): [PMID:16750361] [10.1016/j.bmcl.2006.05.047] |
Source
Source(1):