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ID: ALA3763688
Max Phase: Preclinical
Molecular Formula: C7H9ClINO
Molecular Weight: 249.05
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.NOCc1ccc(I)cc1
Standard InChI: InChI=1S/C7H8INO.ClH/c8-7-3-1-6(2-4-7)5-10-9;/h1-4H,5,9H2;1H
Standard InChI Key: QKTGWFUBZHRJRK-UHFFFAOYSA-N
Associated Targets(Human)
IDO1 Tchem Indoleamine 2,3-dioxygenase (6650 Activities)
CAT Tbio Catalase (7 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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HeLa (62764 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: 249.05 | Molecular Weight (Monoisotopic): 248.9651 | AlogP: 1.68 | #Rotatable Bonds: 2 |
| Polar Surface Area: 35.25 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.02 | CX LogP: 2.29 | CX LogD: 2.29 |
| Aromatic Rings: 1 | Heavy Atoms: 10 | QED Weighted: 0.64 | Np Likeness Score: -0.94 |
References
| 1. Malachowski WP, Winters M, DuHadaway JB, Lewis-Ballester A, Badir S, Wai J, Rahman M, Sheikh E, LaLonde JM, Yeh SR, Prendergast GC, Muller AJ.. (2016) O-alkylhydroxylamines as rationally-designed mechanism-based inhibitors of indoleamine 2,3-dioxygenase-1., 108 [PMID:26717206] [10.1016/j.ejmech.2015.12.028] |
Source
Source(1):