| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA469772
Max Phase: Preclinical
Molecular Formula: C17H15N5O5S
Molecular Weight: 401.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(NC(=O)Nc2nnc(COc3ccc([N+](=O)[O-])cc3)s2)c1
Standard InChI: InChI=1S/C17H15N5O5S/c1-26-14-4-2-3-11(9-14)18-16(23)19-17-21-20-15(28-17)10-27-13-7-5-12(6-8-13)22(24)25/h2-9H,10H2,1H3,(H2,18,19,21,23)
Standard InChI Key: ICMDCOACUCJNGY-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: 401.40 | Molecular Weight (Monoisotopic): 401.0794 | AlogP: 3.68 | #Rotatable Bonds: 7 |
| Polar Surface Area: 128.51 | Molecular Species: ACID | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.32 | CX Basic pKa: | CX LogP: 3.00 | CX LogD: 2.09 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.46 | Np Likeness Score: -2.34 |
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):