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ID: ALA2002071
Max Phase: Preclinical
Molecular Formula: C18H19BrN2O3
Molecular Weight: 391.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCOc1ccc(C(=O)O/N=C(\N)c2cccc(Br)c2)cc1
Standard InChI: InChI=1S/C18H19BrN2O3/c1-2-3-11-23-16-9-7-13(8-10-16)18(22)24-21-17(20)14-5-4-6-15(19)12-14/h4-10,12H,2-3,11H2,1H3,(H2,20,21)
Standard InChI Key: VGIRMEVVGZWCOH-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: 391.27 | Molecular Weight (Monoisotopic): 390.0579 | AlogP: 4.11 | #Rotatable Bonds: 7 |
| Polar Surface Area: 73.91 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.48 | CX LogP: 5.02 | CX LogD: 5.02 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.25 | Np Likeness Score: -1.12 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):