| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA214492
Max Phase: Preclinical
Molecular Formula: C17H24N4O3
Molecular Weight: 332.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(C(c2cnc(N)nc2N)C(C)C)cc(OC)c1OC
Standard InChI: InChI=1S/C17H24N4O3/c1-9(2)14(11-8-20-17(19)21-16(11)18)10-6-12(22-3)15(24-5)13(7-10)23-4/h6-9,14H,1-5H3,(H4,18,19,20,21)
Standard InChI Key: QOKSGFCNMMCDIW-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: 332.40 | Molecular Weight (Monoisotopic): 332.1848 | AlogP: 2.45 | #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: 7.09 | CX LogP: 2.30 | CX LogD: 2.14 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.84 | Np Likeness Score: 0.02 |
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):