| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA512493
Max Phase: Preclinical
Molecular Formula: C24H17N5O3S
Molecular Weight: 455.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1c(C(=O)c2ccc([N+](=O)[O-])cc2)sc(Nc2ccccc2)c1-c1nc2ccccc2[nH]1
Standard InChI: InChI=1S/C24H17N5O3S/c25-20-19(23-27-17-8-4-5-9-18(17)28-23)24(26-15-6-2-1-3-7-15)33-22(20)21(30)14-10-12-16(13-11-14)29(31)32/h1-13,26H,25H2,(H,27,28)
Standard InChI Key: JSAJYTQOVMMJKX-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 |
|---|
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: 455.50 | Molecular Weight (Monoisotopic): 455.1052 | AlogP: 5.76 | #Rotatable Bonds: 6 |
| Polar Surface Area: 126.94 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.93 | CX Basic pKa: 4.67 | CX LogP: 6.02 | CX LogD: 6.02 |
| Aromatic Rings: 5 | Heavy Atoms: 33 | QED Weighted: 0.17 | Np Likeness Score: -1.35 |
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):