| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA452718
Max Phase: Preclinical
Molecular Formula: C28H26N4O2
Molecular Weight: 450.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CCC(=O)Nc1ccc(Nc2ccccc2)cc1)Nc1ccc(Nc2ccccc2)cc1
Standard InChI: InChI=1S/C28H26N4O2/c33-27(31-25-15-11-23(12-16-25)29-21-7-3-1-4-8-21)19-20-28(34)32-26-17-13-24(14-18-26)30-22-9-5-2-6-10-22/h1-18,29-30H,19-20H2,(H,31,33)(H,32,34)
Standard InChI Key: SUQWVUQSRYCQLP-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 |
|---|
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 |
|---|
Properties
| Molecular Weight: 450.54 | Molecular Weight (Monoisotopic): 450.2056 | AlogP: 6.53 | #Rotatable Bonds: 9 |
| Polar Surface Area: 82.26 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 1.04 | CX LogP: 5.35 | CX LogD: 5.35 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.23 | Np Likeness Score: -0.63 |
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):