| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3937380
Max Phase: Preclinical
Molecular Formula: C13H13N5O2
Molecular Weight: 271.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1N=C(c2ccccc2)Nc2c1nc(O)n(C)c2=O
Standard InChI: InChI=1S/C13H13N5O2/c1-17-12(19)9-11(15-13(17)20)18(2)16-10(14-9)8-6-4-3-5-7-8/h3-7H,1-2H3,(H,14,16)(H,15,20)
Standard InChI Key: CEADCIIWZQASEE-UHFFFAOYSA-N
Associated Targets(non-human)
Dihydrolipoyllysine-residue acetyltransferase component of pyruvate dehydrogenase complex 54 Activities
Molecule Features
| Natural Product: Yes | 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 271.28 | Molecular Weight (Monoisotopic): 271.1069 | AlogP: 0.71 | #Rotatable Bonds: 1 |
| Polar Surface Area: 82.75 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.75 | CX Basic pKa: 2.44 | CX LogP: 0.91 | CX LogD: -2.20 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.80 | Np Likeness Score: -0.58 |
References
| 1. (2015) Compounds and methods for treating tuberculosis infection, |
Source
Source(1):