| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA469559
Max Phase: Preclinical
Molecular Formula: C24H19N3O4
Molecular Weight: 413.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)c2oc(-c3cccc(NC(=O)/C=C/c4cccc([N+](=O)[O-])c4)c3)nc2c1
Standard InChI: InChI=1S/C24H19N3O4/c1-15-11-16(2)23-21(12-15)26-24(31-23)18-6-4-7-19(14-18)25-22(28)10-9-17-5-3-8-20(13-17)27(29)30/h3-14H,1-2H3,(H,25,28)/b10-9+
Standard InChI Key: MUGWOYWBYPSGSI-MDZDMXLPSA-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: 413.43 | Molecular Weight (Monoisotopic): 413.1376 | AlogP: 5.67 | #Rotatable Bonds: 5 |
| Polar Surface Area: 98.27 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 1.17 | CX LogP: 5.91 | CX LogD: 5.91 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.26 | Np Likeness Score: -1.49 |
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):