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ID: ALA2000599
Max Phase: Preclinical
Molecular Formula: C18H12N4O2
Molecular Weight: 316.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1c(-c2ccc([N+](=O)[O-])cc2)cc(-c2ccccc2)nc1N
Standard InChI: InChI=1S/C18H12N4O2/c19-11-16-15(12-6-8-14(9-7-12)22(23)24)10-17(21-18(16)20)13-4-2-1-3-5-13/h1-10H,(H2,20,21)
Standard InChI Key: LHSOPCMBYJYNOU-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: 316.32 | Molecular Weight (Monoisotopic): 316.0960 | AlogP: 3.78 | #Rotatable Bonds: 3 |
| Polar Surface Area: 105.84 | 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: 2.73 | CX LogP: 4.00 | CX LogD: 4.00 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.58 | Np Likeness Score: -1.44 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):