| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA469774
Max Phase: Preclinical
Molecular Formula: C20H14ClN3O5
Molecular Weight: 411.80
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(=O)c1ccc(NC(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3Cl)cc2)cc1
Standard InChI: InChI=1S/C20H14ClN3O5/c21-17-11-15(24(27)28)7-10-18(17)29-16-8-3-13(4-9-16)20(26)23-14-5-1-12(2-6-14)19(22)25/h1-11H,(H2,22,25)(H,23,26)
Standard InChI Key: DKNARULNTHNDBG-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 |
|---|
Properties
| Molecular Weight: 411.80 | Molecular Weight (Monoisotopic): 411.0622 | AlogP: 4.39 | #Rotatable Bonds: 6 |
| Polar Surface Area: 124.56 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.96 | CX LogD: 3.96 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.46 | Np Likeness Score: -1.51 |
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):