| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA471665
Max Phase: Preclinical
Molecular Formula: C19H12ClFN6O4S2
Molecular Weight: 506.93
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(-c2nnc(CSc3nnc(NC(=O)c4ccc(F)c(Cl)c4)s3)o2)ccc1[N+](=O)[O-]
Standard InChI: InChI=1S/C19H12ClFN6O4S2/c1-9-6-11(3-5-14(9)27(29)30)17-24-23-15(31-17)8-32-19-26-25-18(33-19)22-16(28)10-2-4-13(21)12(20)7-10/h2-7H,8H2,1H3,(H,22,25,28)
Standard InChI Key: MLIRGBBSVKBQNE-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: 506.93 | Molecular Weight (Monoisotopic): 506.0034 | AlogP: 5.14 | #Rotatable Bonds: 7 |
| Polar Surface Area: 136.94 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.60 | CX Basic pKa: | CX LogP: 4.53 | CX LogD: 4.33 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.16 | Np Likeness Score: -2.92 |
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):