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ID: ALA1999938
Max Phase: Preclinical
Molecular Formula: C16H16N2O3
Molecular Weight: 284.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C2NC(c3ccccc3C)=NO2)cc1O
Standard InChI: InChI=1S/C16H16N2O3/c1-10-5-3-4-6-12(10)15-17-16(21-18-15)11-7-8-14(20-2)13(19)9-11/h3-9,16,19H,1-2H3,(H,17,18)
Standard InChI Key: UYVNUANSKJTMLD-UHFFFAOYSA-N
Associated Targets(non-human)
Mitochondrial import inner membrane translocase subunit TIM23 781 Activities
Mitochondrial import inner membrane translocase subunit TIM10 1435 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: 284.32 | Molecular Weight (Monoisotopic): 284.1161 | AlogP: 2.69 | #Rotatable Bonds: 3 |
| Polar Surface Area: 63.08 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.73 | CX Basic pKa: 1.96 | CX LogP: 3.48 | CX LogD: 3.48 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.91 | Np Likeness Score: -0.01 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):