ID: ALA537152
Chembl Id: CHEMBL537152
PubChem CID: 16004286
Max Phase: Preclinical
Molecular Formula: C17H20BrClN2O
Molecular Weight: 383.72
Molecule Type: Small molecule
Associated Items:
Synonyms from Alternative Forms(2): TCMDC-124617 | MMV019918
Canonical SMILES: Clc1cc(Br)ccc1-c1ccc(CNCC2CCNCC2)o1
Standard InChI: InChI=1S/C17H20BrClN2O/c18-13-1-3-15(16(19)9-13)17-4-2-14(22-17)11-21-10-12-5-7-20-8-6-12/h1-4,9,12,20-21H,5-8,10-11H2
Standard InChI Key: VFFXYVJKHGENTG-UHFFFAOYSA-N
Alternative Forms:
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 383.72 | Molecular Weight (Monoisotopic): 382.0448 | AlogP: 4.45 | #Rotatable Bonds: 5 |
| Polar Surface Area: 37.20 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.38 | CX LogP: 3.64 | CX LogD: -0.86 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.80 | Np Likeness Score: -1.05 |
| 1. Vallone A, D'Alessandro S, Brogi S, Brindisi M, Chemi G, Alfano G, Lamponi S, Lee SG, Jez JM, Koolen KJM, Dechering KJ, Saponara S, Fusi F, Gorelli B, Taramelli D, Parapini S, Caldelari R, Campiani G, Gemma S, Butini S.. (2018) Antimalarial agents against both sexual and asexual parasites stages: structure-activity relationships and biological studies of the Malaria Box compound 1-[5-(4-bromo-2-chlorophenyl)furan-2-yl]-N-[(piperidin-4-yl)methyl]methanamine (MMV019918) and analogues., 150 [PMID:29571157] [10.1016/j.ejmech.2018.03.024] |
| 2. Dziwornu GA, Attram HD, Gachuhi S, Chibale K.. (2020) Chemotherapy for human schistosomiasis: how far have we come? What's new? Where do we go from here?, 11 (4.0): [PMID:33479649] [10.1039/D0MD00062K] |
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