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ID: ALA3577754
Max Phase: Preclinical
Molecular Formula: C20H18BrClN2O
Molecular Weight: 337.83
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1)[nH]c1c(C)[n+](Cc3ccc(Cl)cc3)ccc12.[Br-]
Standard InChI: InChI=1S/C20H17ClN2O.BrH/c1-13-20-18(17-8-7-16(24-2)11-19(17)22-20)9-10-23(13)12-14-3-5-15(21)6-4-14;/h3-11H,12H2,1-2H3;1H
Standard InChI Key: CPFDBYPHSAGPEY-UHFFFAOYSA-N
Associated Targets(Human)
HEK-293T 167025 Activities
Associated Targets(non-human)
Chitinase 71 Activities
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Onchocerca volvulus 56 Activities
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Caenorhabditis elegans 1055 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: 337.83 | Molecular Weight (Monoisotopic): 337.1102 | AlogP: 4.63 | #Rotatable Bonds: 3 |
| Polar Surface Area: 28.90 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.77 | CX Basic pKa: | CX LogP: -0.23 | CX LogD: -0.23 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.54 | Np Likeness Score: 0.00 |
References
| 1. Gooyit M, Tricoche N, Javor S, Lustigman S, Janda KD.. (2015) Exploiting the Polypharmacology of ß-Carbolines to Disrupt O. volvulus Molting., 6 (3): [PMID:25815157] [10.1021/ml500516r] |
Source
Source(1):