| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA470423
Max Phase: Preclinical
Molecular Formula: C22H21FN4O4
Molecular Weight: 424.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(NC(=O)Nc2cccc(NC(=O)Nc3ccc(OC)cc3)c2F)cc1
Standard InChI: InChI=1S/C22H21FN4O4/c1-30-16-10-6-14(7-11-16)24-21(28)26-18-4-3-5-19(20(18)23)27-22(29)25-15-8-12-17(31-2)13-9-15/h3-13H,1-2H3,(H2,24,26,28)(H2,25,27,29)
Standard InChI Key: BUUBZSTUGQFJPX-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 |
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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: 424.43 | Molecular Weight (Monoisotopic): 424.1547 | AlogP: 5.13 | #Rotatable Bonds: 6 |
| Polar Surface Area: 100.72 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.04 | CX Basic pKa: | CX LogP: 4.09 | CX LogD: 4.09 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.44 | Np Likeness Score: -1.02 |
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):