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ID: ALA3975566
Max Phase: Preclinical
Molecular Formula: C20H16BrN5O2
Molecular Weight: 438.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(C)n1c(NC(=O)c2ccc(Br)o2)c(C#N)c2nc3ccccc3nc21
Standard InChI: InChI=1S/C20H16BrN5O2/c1-3-11(2)26-18(25-20(27)15-8-9-16(21)28-15)12(10-22)17-19(26)24-14-7-5-4-6-13(14)23-17/h4-9,11H,3H2,1-2H3,(H,25,27)
Standard InChI Key: HOIJNJMZFIVZDO-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: 438.29 | Molecular Weight (Monoisotopic): 437.0487 | AlogP: 5.03 | #Rotatable Bonds: 4 |
| Polar Surface Area: 96.74 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.11 | CX Basic pKa: | CX LogP: 4.24 | CX LogD: 4.24 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.48 | Np Likeness Score: -1.79 |
References
| 1. (2015) Compounds and methods for treating tuberculosis infection, |
Source
Source(1):