| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA517809
Max Phase: Preclinical
Molecular Formula: C14H10ClN3O3
Molecular Weight: 303.71
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(=O)c1ccc(/N=C/c2cc([N+](=O)[O-])ccc2Cl)cc1
Standard InChI: InChI=1S/C14H10ClN3O3/c15-13-6-5-12(18(20)21)7-10(13)8-17-11-3-1-9(2-4-11)14(16)19/h1-8H,(H2,16,19)/b17-8+
Standard InChI Key: REUQLOXIHQTSBK-CAOOACKPSA-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 |
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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: 303.71 | Molecular Weight (Monoisotopic): 303.0411 | AlogP: 3.10 | #Rotatable Bonds: 4 |
| Polar Surface Area: 98.59 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.84 | CX LogP: 3.24 | CX LogD: 3.24 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.53 | Np Likeness Score: -1.95 |
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):