| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA469773
Max Phase: Preclinical
Molecular Formula: C17H16N4O4S2
Molecular Weight: 404.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(=O)c1c(NC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)sc2c1CCCC2
Standard InChI: InChI=1S/C17H16N4O4S2/c18-14(22)13-11-6-1-2-7-12(11)27-16(13)20-17(26)19-15(23)9-4-3-5-10(8-9)21(24)25/h3-5,8H,1-2,6-7H2,(H2,18,22)(H2,19,20,23,26)
Standard InChI Key: WOPREMWRSFYPAU-UHFFFAOYSA-N
Associated Targets(non-human)
NH(3)-dependent NAD(+) synthetase 43 Activities
Bacillus anthracis 2936 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 404.47 | Molecular Weight (Monoisotopic): 404.0613 | AlogP: 2.76 | #Rotatable Bonds: 4 |
| Polar Surface Area: 127.36 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.64 | CX Basic pKa: | CX LogP: 4.58 | CX LogD: 4.58 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.41 | Np Likeness Score: -2.55 |
References
| 1. Moro WB, Yang Z, Kane TA, Brouillette CG, Brouillette WJ.. (2009) Virtual screening to identify lead inhibitors for bacterial NAD synthetase (NADs)., 19 (7): [PMID:19249205] [10.1016/j.bmcl.2009.02.034] |
Source
Source(1):