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ID: ALA3809316
Max Phase: Preclinical
Molecular Formula: C16H13N5OS
Molecular Weight: 323.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCn1c(=O)ccc2c(-c3cnc(-c4cccnc4)s3)n[nH]c21
Standard InChI: InChI=1S/C16H13N5OS/c1-2-21-13(22)6-5-11-14(19-20-15(11)21)12-9-18-16(23-12)10-4-3-7-17-8-10/h3-9H,2H2,1H3,(H,19,20)
Standard InChI Key: BGLANQCMTSXFSJ-UHFFFAOYSA-N
Associated Targets(non-human)
Staphylococcus aureus 210822 Activities
Streptococcus pneumoniae 31063 Activities
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DNA topoisomerase 4 subunit B 10 Activities
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Enterococcus faecium 13803 Activities
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DNA gyrase subunit B 542 Activities
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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: 323.38 | Molecular Weight (Monoisotopic): 323.0841 | AlogP: 2.93 | #Rotatable Bonds: 3 |
| Polar Surface Area: 76.46 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.03 | CX Basic pKa: 3.99 | CX LogP: 1.71 | CX LogD: 1.62 |
| Aromatic Rings: 4 | Heavy Atoms: 23 | QED Weighted: 0.63 | Np Likeness Score: -1.53 |
References
| 1. Cross JB, Zhang J, Yang Q, Mesleh MF, Romero JA, Wang B, Bevan D, Poutsiaka KM, Epie F, Moy T, Daniel A, Shotwell J, Chamberlain B, Carter N, Andersen O, Barker J, Ryan MD, Metcalf CA, Silverman J, Nguyen K, Lippa B, Dolle RE.. (2016) Discovery of Pyrazolopyridones as a Novel Class of Gyrase B Inhibitors Using Structure Guided Design., 7 (4): [PMID:27096044] [10.1021/acsmedchemlett.5b00368] |
Source
Source(1):