| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA476801
Max Phase: Preclinical
Molecular Formula: C17H11Cl2N5O3
Molecular Weight: 404.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ncnc(Nc2ccc(Cl)cc2C(=O)c2ccccc2Cl)c1[N+](=O)[O-]
Standard InChI: InChI=1S/C17H11Cl2N5O3/c18-9-5-6-13(23-17-14(24(26)27)16(20)21-8-22-17)11(7-9)15(25)10-3-1-2-4-12(10)19/h1-8H,(H3,20,21,22,23)
Standard InChI Key: RKIZDFQFXGHTLZ-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: 404.21 | Molecular Weight (Monoisotopic): 403.0239 | AlogP: 4.25 | #Rotatable Bonds: 5 |
| Polar Surface Area: 124.04 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.08 | CX Basic pKa: 4.26 | CX LogP: 6.41 | CX LogD: 6.41 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.37 | Np Likeness Score: -1.58 |
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):