| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA476174
Max Phase: Preclinical
Molecular Formula: C22H15FN2O6
Molecular Weight: 422.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(COC(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1)c1ccc(F)cc1
Standard InChI: InChI=1S/C22H15FN2O6/c23-17-7-1-14(2-8-17)20(26)13-31-22(28)16-3-9-18(10-4-16)24-21(27)15-5-11-19(12-6-15)25(29)30/h1-12H,13H2,(H,24,27)
Standard InChI Key: NPZORQDCVFDDGY-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 |
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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: 422.37 | Molecular Weight (Monoisotopic): 422.0914 | AlogP: 4.03 | #Rotatable Bonds: 7 |
| Polar Surface Area: 115.61 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.48 | CX Basic pKa: | CX LogP: 4.38 | CX LogD: 4.38 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.27 | Np Likeness Score: -1.45 |
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):