| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA513414
Max Phase: Preclinical
Molecular Formula: C19H14N4O3
Molecular Weight: 346.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(/N=N/c2ccccc2)cc1)c1ccc([N+](=O)[O-])cc1
Standard InChI: InChI=1S/C19H14N4O3/c24-19(14-6-12-18(13-7-14)23(25)26)20-15-8-10-17(11-9-15)22-21-16-4-2-1-3-5-16/h1-13H,(H,20,24)/b22-21+
Standard InChI Key: SNFCLDLIFRJVTA-QURGRASLSA-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: 346.35 | Molecular Weight (Monoisotopic): 346.1066 | AlogP: 5.26 | #Rotatable Bonds: 5 |
| Polar Surface Area: 96.96 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.88 | CX Basic pKa: 0.40 | CX LogP: 5.41 | CX LogD: 5.41 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.39 | Np Likeness Score: -1.46 |
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):