| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA471872
Max Phase: Preclinical
Molecular Formula: C25H23N5O3
Molecular Weight: 441.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cccc1-c1nc2ccccc2[nH]1
Standard InChI: InChI=1S/C25H23N5O3/c1-16-18(24-26-20-8-2-3-9-21(20)27-24)7-6-10-19(16)28-25(31)17-11-12-22(23(15-17)30(32)33)29-13-4-5-14-29/h2-3,6-12,15H,4-5,13-14H2,1H3,(H,26,27)(H,28,31)
Standard InChI Key: QIDZNFSJMSQUNP-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: 441.49 | Molecular Weight (Monoisotopic): 441.1801 | AlogP: 5.30 | #Rotatable Bonds: 5 |
| Polar Surface Area: 104.16 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.48 | CX Basic pKa: 5.12 | CX LogP: 5.34 | CX LogD: 5.34 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.32 | Np Likeness Score: -1.77 |
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):