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ID: ALA3915561
Max Phase: Preclinical
Molecular Formula: C16H9N3O2
Molecular Weight: 275.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1C(=O)c2nn(-c3ccccc3)nc2-c2ccccc21
Standard InChI: InChI=1S/C16H9N3O2/c20-15-12-9-5-4-8-11(12)13-14(16(15)21)18-19(17-13)10-6-2-1-3-7-10/h1-9H
Standard InChI Key: KDKORSNHTOHNMW-UHFFFAOYSA-N
Associated Targets(non-human)
lpdC Dihydrolipoyl dehydrogenase (124 Activities)
dlaT Dihydrolipoyllysine-residue acetyltransferase component of pyruvate dehydrogenase complex (54 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: 275.27 | Molecular Weight (Monoisotopic): 275.0695 | AlogP: 2.31 | #Rotatable Bonds: 1 |
| Polar Surface Area: 64.85 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.40 | CX LogD: 2.40 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.64 | Np Likeness Score: -0.53 |
References
| 1. (2015) Compounds and methods for treating tuberculosis infection, |
Source
Source(1):