| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA351099
Max Phase: Preclinical
Molecular Formula: C22H20ClN5O
Molecular Weight: 405.89
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC1=NC(c2cccc(OCc3ccccc3)c2)N(c2ccc(Cl)cc2)C(N)=N1
Standard InChI: InChI=1S/C22H20ClN5O/c23-17-9-11-18(12-10-17)28-20(26-21(24)27-22(28)25)16-7-4-8-19(13-16)29-14-15-5-2-1-3-6-15/h1-13,20H,14H2,(H4,24,25,26,27)
Standard InChI Key: POJCBBWXTMJTRM-UHFFFAOYSA-N
Associated Targets(non-human)
Dihydrofolate reductase 1810 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: 405.89 | Molecular Weight (Monoisotopic): 405.1356 | AlogP: 4.07 | #Rotatable Bonds: 5 |
| Polar Surface Area: 89.23 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.59 | CX LogP: 4.73 | CX LogD: 4.33 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.67 | Np Likeness Score: -0.73 |
References
| 1. Kamchonwongpaisan S, Quarrell R, Charoensetakul N, Ponsinet R, Vilaivan T, Vanichtanankul J, Tarnchompoo B, Sirawaraporn W, Lowe G, Yuthavong Y.. (2004) Inhibitors of multiple mutants of Plasmodium falciparum dihydrofolate reductase and their antimalarial activities., 47 (3): [PMID:14736247] [10.1021/jm030165t] |
Source
Source(1):