| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA471664
Max Phase: Preclinical
Molecular Formula: C23H16BrClN4O4
Molecular Weight: 527.76
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(Br)c(-c2nnc(-c3ccccc3NC(=O)NC(=O)c3ccccc3Cl)o2)c1
Standard InChI: InChI=1S/C23H16BrClN4O4/c1-32-13-10-11-17(24)16(12-13)22-29-28-21(33-22)15-7-3-5-9-19(15)26-23(31)27-20(30)14-6-2-4-8-18(14)25/h2-12H,1H3,(H2,26,27,30,31)
Standard InChI Key: ULOFEYWXTDZTOH-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: 527.76 | Molecular Weight (Monoisotopic): 526.0043 | AlogP: 5.79 | #Rotatable Bonds: 5 |
| Polar Surface Area: 106.35 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.91 | CX Basic pKa: | CX LogP: 4.97 | CX LogD: 4.96 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.34 | 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):