| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4097904
Max Phase: Preclinical
Molecular Formula: C20H19N5O5S
Molecular Weight: 441.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NCc1ccc(S(=O)(=O)Nc2ccc(NC(=O)Nc3cccc([N+](=O)[O-])c3)cc2)cc1
Standard InChI: InChI=1S/C20H19N5O5S/c21-13-14-4-10-19(11-5-14)31(29,30)24-16-8-6-15(7-9-16)22-20(26)23-17-2-1-3-18(12-17)25(27)28/h1-12,24H,13,21H2,(H2,22,23,26)
Standard InChI Key: GHBDWRYJFOPLCY-UHFFFAOYSA-N
Associated Targets(non-human)
Bacillus anthracis 2936 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 441.47 | Molecular Weight (Monoisotopic): 441.1107 | AlogP: 3.50 | #Rotatable Bonds: 7 |
| Polar Surface Area: 156.46 | Molecular Species: BASE | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.77 | CX Basic pKa: 9.19 | CX LogP: 1.72 | CX LogD: 1.40 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.32 | Np Likeness Score: -1.69 |
References
| 1. Wang X, Ahn YM, Lentscher AG, Lister JS, Brothers RC, Kneen MM, Gerratana B, Boshoff HI, Dowd CS.. (2017) Design, synthesis, and evaluation of substituted nicotinamide adenine dinucleotide (NAD+) synthetase inhibitors as potential antitubercular agents., 27 (18): [PMID:28827112] [10.1016/j.bmcl.2017.08.012] |
Source
Source(1):