| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3298109
Max Phase: Preclinical
Molecular Formula: C17H11I2NO
Molecular Weight: 499.09
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc2ccccc2c1)c1cc(I)cc(I)c1
Standard InChI: InChI=1S/C17H11I2NO/c18-14-7-13(8-15(19)10-14)17(21)20-16-6-5-11-3-1-2-4-12(11)9-16/h1-10H,(H,20,21)
Standard InChI Key: XKIPHAKMUBNTGX-UHFFFAOYSA-N
Associated Targets(Human)
HEK-293T 167025 Activities
Associated Targets(non-human)
Chitinase 71 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 499.09 | Molecular Weight (Monoisotopic): 498.8930 | AlogP: 5.30 | #Rotatable Bonds: 2 |
| Polar Surface Area: 29.10 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.91 | CX LogD: 5.91 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.48 | Np Likeness Score: -1.34 |
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):