| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA470182
Max Phase: Preclinical
Molecular Formula: C18H18N8O5
Molecular Weight: 426.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Cn1nnc(N2CCOCC2)n1)N/N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1
Standard InChI: InChI=1S/C18H18N8O5/c27-17(12-25-22-18(21-23-25)24-6-8-30-9-7-24)20-19-11-15-4-5-16(31-15)13-2-1-3-14(10-13)26(28)29/h1-5,10-11H,6-9,12H2,(H,20,27)/b19-11+
Standard InChI Key: WSRADJCXYWWXBM-YBFXNURJSA-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: 426.39 | Molecular Weight (Monoisotopic): 426.1400 | AlogP: 0.83 | #Rotatable Bonds: 7 |
| Polar Surface Area: 153.81 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 13 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.56 | CX Basic pKa: | CX LogP: 1.80 | CX LogD: 1.80 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.33 | Np Likeness Score: -2.51 |
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):