| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4213489
Max Phase: Preclinical
Molecular Formula: C25H23F3N6O
Molecular Weight: 480.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(N)c2cc(NCc3ccc(CCNC(=O)c4ccc(C(F)(F)F)cc4)cc3)ccc2n1
Standard InChI: InChI=1S/C25H23F3N6O/c26-25(27,28)18-7-5-17(6-8-18)23(35)31-12-11-15-1-3-16(4-2-15)14-32-19-9-10-21-20(13-19)22(29)34-24(30)33-21/h1-10,13,32H,11-12,14H2,(H,31,35)(H4,29,30,33,34)
Standard InChI Key: MCAGNDJVYGQKTI-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: 480.49 | Molecular Weight (Monoisotopic): 480.1885 | AlogP: 4.40 | #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: | CX Basic pKa: 7.41 | CX LogP: 4.20 | CX LogD: 3.90 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.31 | Np Likeness Score: -1.25 |
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):