| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA511135
Max Phase: Preclinical
Molecular Formula: C27H23N5O3
Molecular Weight: 465.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccccc1)Nc1ccc(NC(=O)c2ccc(NC(=O)Nc3ccccc3)cc2)cc1
Standard InChI: InChI=1S/C27H23N5O3/c33-25(19-11-13-23(14-12-19)31-26(34)29-20-7-3-1-4-8-20)28-22-15-17-24(18-16-22)32-27(35)30-21-9-5-2-6-10-21/h1-18H,(H,28,33)(H2,29,31,34)(H2,30,32,35)
Standard InChI Key: QNQJCHPPZFUFQB-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 |
|---|
Properties
| Molecular Weight: 465.51 | Molecular Weight (Monoisotopic): 465.1801 | AlogP: 6.23 | #Rotatable Bonds: 6 |
| Polar Surface Area: 111.36 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.09 | CX Basic pKa: | CX LogP: 5.36 | CX LogD: 5.36 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.23 | Np Likeness Score: -0.79 |
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):