| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3983553
Max Phase: Preclinical
Molecular Formula: C19H17N5O
Molecular Weight: 331.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1c(N)c(C(=O)NCc2ccccc2)c2nc3ccccc3nc21
Standard InChI: InChI=1S/C19H17N5O/c1-24-17(20)15(19(25)21-11-12-7-3-2-4-8-12)16-18(24)23-14-10-6-5-9-13(14)22-16/h2-10H,11,20H2,1H3,(H,21,25)
Standard InChI Key: XSJCFNJGQIMBAA-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: 331.38 | Molecular Weight (Monoisotopic): 331.1433 | AlogP: 2.63 | #Rotatable Bonds: 3 |
| Polar Surface Area: 85.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.42 | CX LogP: 3.08 | CX LogD: 3.08 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.60 | Np Likeness Score: -1.31 |
References
| 1. (2015) Compounds and methods for treating tuberculosis infection, |
Source
Source(1):