| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA471871
Max Phase: Preclinical
Molecular Formula: C25H20N4O3
Molecular Weight: 424.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1NC(=O)COc1ccc(/C=C(/C#N)c2nc3ccccc3[nH]2)cc1
Standard InChI: InChI=1S/C25H20N4O3/c1-31-23-9-5-4-8-22(23)27-24(30)16-32-19-12-10-17(11-13-19)14-18(15-26)25-28-20-6-2-3-7-21(20)29-25/h2-14H,16H2,1H3,(H,27,30)(H,28,29)/b18-14-
Standard InChI Key: ZREIJHYVNKQUKA-JXAWBTAJSA-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: 424.46 | Molecular Weight (Monoisotopic): 424.1535 | AlogP: 4.65 | #Rotatable Bonds: 7 |
| Polar Surface Area: 100.03 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.50 | CX Basic pKa: 3.64 | CX LogP: 4.29 | CX LogD: 4.29 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.42 | Np Likeness Score: -1.62 |
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):