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ID: ALA4209486
Max Phase: Preclinical
Molecular Formula: C22H22N6OS
Molecular Weight: 418.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(N)c2cc(NCc3ccc(CCNC(=O)c4cccs4)cc3)ccc2n1
Standard InChI: InChI=1S/C22H22N6OS/c23-20-17-12-16(7-8-18(17)27-22(24)28-20)26-13-15-5-3-14(4-6-15)9-10-25-21(29)19-2-1-11-30-19/h1-8,11-12,26H,9-10,13H2,(H,25,29)(H4,23,24,27,28)
Standard InChI Key: MDEUUGNJBMNJFX-UHFFFAOYSA-N
Associated Targets(non-human)
Cysteine protease falcipain-2 149 Activities
Dihydrofolate reductase 1810 Activities
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Plasmodium falciparum 966862 Activities
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Plasmodium berghei 192651 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 418.53 | Molecular Weight (Monoisotopic): 418.1576 | AlogP: 3.44 | #Rotatable Bonds: 7 |
| Polar Surface Area: 118.95 | Molecular Species: NEUTRAL | HBA: 7 | 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: 3.24 | CX LogD: 2.94 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.37 | Np Likeness Score: -1.60 |
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):