ID: ALA254235
Chembl Id: CHEMBL254235
PubChem CID: 135823119
Max Phase: Preclinical
Molecular Formula: C13H8INO2
Molecular Weight: 337.12
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Oc1ccc(-c2nc3ccccc3o2)cc1I
Standard InChI: InChI=1S/C13H8INO2/c14-9-7-8(5-6-11(9)16)13-15-10-3-1-2-4-12(10)17-13/h1-7,16H
Standard InChI Key: BXOYRDHMGRCESI-UHFFFAOYSA-N
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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: 337.12 | Molecular Weight (Monoisotopic): 336.9600 | AlogP: 3.81 | #Rotatable Bonds: 1 |
| Polar Surface Area: 46.26 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.47 | CX Basic pKa: 0.18 | CX LogP: 3.97 | CX LogD: 3.70 |
| Aromatic Rings: 3 | Heavy Atoms: 17 | QED Weighted: 0.69 | Np Likeness Score: -0.85 |
| 1. Johnson SM, Connelly S, Wilson IA, Kelly JW.. (2008) Biochemical and structural evaluation of highly selective 2-arylbenzoxazole-based transthyretin amyloidogenesis inhibitors., 51 (2): [PMID:18095641] [10.1021/jm0708735] |
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