| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4209200
Max Phase: Preclinical
Molecular Formula: C24H22ClFN6O
Molecular Weight: 464.93
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(N)c2cc(NCc3ccc(CCNC(=O)c4ccc(Cl)cc4F)cc3)ccc2n1
Standard InChI: InChI=1S/C24H22ClFN6O/c25-16-5-7-18(20(26)11-16)23(33)29-10-9-14-1-3-15(4-2-14)13-30-17-6-8-21-19(12-17)22(27)32-24(28)31-21/h1-8,11-12,30H,9-10,13H2,(H,29,33)(H4,27,28,31,32)
Standard InChI Key: QQOMJODWAUCFNN-UHFFFAOYSA-N
Associated Targets(non-human)
Cysteine protease falcipain-2 149 Activities
Dihydrofolate reductase 1810 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 464.93 | Molecular Weight (Monoisotopic): 464.1528 | AlogP: 4.17 | #Rotatable Bonds: 7 |
| Polar Surface Area: 118.95 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.05 | CX Basic pKa: 7.41 | CX LogP: 4.07 | CX LogD: 3.77 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.33 | Np Likeness Score: -1.55 |
References
| 1. Chen W, Huang Z, Wang W, Mao F, Guan L, Tang Y, Jiang H, Li J, Huang J, Jiang L, Zhu J.. (2017) Discovery of new antimalarial agents: Second-generation dual inhibitors against FP-2 and PfDHFR via fragments assembely., 25 (24): [PMID:29111368] [10.1016/j.bmc.2017.10.017] |
Source
Source(1):