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ID: ALA2001815
Max Phase: Preclinical
Molecular Formula: C20H18BrClN4O2
Molecular Weight: 461.75
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nn(Cc2cccc(C(=O)O/N=C(\N)c3ccc(Cl)cc3)c2)c(C)c1Br
Standard InChI: InChI=1S/C20H18BrClN4O2/c1-12-18(21)13(2)26(24-12)11-14-4-3-5-16(10-14)20(27)28-25-19(23)15-6-8-17(22)9-7-15/h3-10H,11H2,1-2H3,(H2,23,25)
Standard InChI Key: UKILUZOTKWVPNQ-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: 461.75 | Molecular Weight (Monoisotopic): 460.0302 | AlogP: 4.44 | #Rotatable Bonds: 5 |
| Polar Surface Area: 82.50 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.65 | CX LogP: 4.94 | CX LogD: 4.94 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.26 | Np Likeness Score: -1.94 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):