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ID: ALA3298103
Max Phase: Preclinical
Molecular Formula: C20H14ClI2NO3
Molecular Weight: 605.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1c(I)cc(I)cc1C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1
Standard InChI: InChI=1S/C20H14ClI2NO3/c1-26-19-17(10-13(22)11-18(19)23)20(25)24-14-4-8-16(9-5-14)27-15-6-2-12(21)3-7-15/h2-11H,1H3,(H,24,25)
Standard InChI Key: AMRQEBOWHMWKIR-UHFFFAOYSA-N
Associated Targets(Human)
HEK-293T 167025 Activities
Associated Targets(non-human)
Chitinase 71 Activities
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Caenorhabditis elegans 1055 Activities
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Onchocerca volvulus 56 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: 605.60 | Molecular Weight (Monoisotopic): 604.8752 | AlogP: 6.60 | #Rotatable Bonds: 5 |
| Polar Surface Area: 47.56 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.87 | CX LogD: 6.87 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.33 | Np Likeness Score: -1.22 |
References
| 1. Gooyit M, Tricoche N, Lustigman S, Janda KD.. (2014) Dual protonophore-chitinase inhibitors dramatically affect O. volvulus molting., 57 (13): [PMID:24918716] [10.1021/jm5006435] |
Source
Source(1):