| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA475958
Max Phase: Preclinical
Molecular Formula: C18H16N2O4S
Molecular Weight: 356.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1ccc(S(=O)(=O)Nc2c([N+](=O)[O-])ccc3ccccc23)cc1
Standard InChI: InChI=1S/C18H16N2O4S/c1-2-13-7-10-15(11-8-13)25(23,24)19-18-16-6-4-3-5-14(16)9-12-17(18)20(21)22/h3-12,19H,2H2,1H3
Standard InChI Key: JRUMTWVYHVYFFA-UHFFFAOYSA-N
Associated Targets(non-human)
Bacillus anthracis 2936 Activities
NH(3)-dependent NAD(+) synthetase 43 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
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: 356.40 | Molecular Weight (Monoisotopic): 356.0831 | AlogP: 4.11 | #Rotatable Bonds: 5 |
| Polar Surface Area: 89.31 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.16 | CX Basic pKa: | CX LogP: 4.35 | CX LogD: 3.56 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.55 | Np Likeness Score: -1.43 |
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):