| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA512177
Max Phase: Preclinical
Molecular Formula: C21H14ClN5O3S
Molecular Weight: 451.90
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NC(=S)Nc1cc(-c2nc3ccccc3[nH]2)ccc1Cl)c1ccccc1[N+](=O)[O-]
Standard InChI: InChI=1S/C21H14ClN5O3S/c22-14-10-9-12(19-23-15-6-2-3-7-16(15)24-19)11-17(14)25-21(31)26-20(28)13-5-1-4-8-18(13)27(29)30/h1-11H,(H,23,24)(H2,25,26,28,31)
Standard InChI Key: CQCQLHPHDSYHOJ-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 |
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Properties
| Molecular Weight: 451.90 | Molecular Weight (Monoisotopic): 451.0506 | AlogP: 4.92 | #Rotatable Bonds: 4 |
| Polar Surface Area: 112.95 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.98 | CX Basic pKa: 5.12 | CX LogP: 5.47 | CX LogD: 5.46 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.23 | Np Likeness Score: -2.11 |
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):