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ID: ALA565776
Max Phase: Preclinical
Molecular Formula: C21H21N7O2
Molecular Weight: 403.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCNC(=O)Nc1cn2c(-c3ncc(C)cn3)cc(-c3ccc(OC)nc3)cc2n1
Standard InChI: InChI=1S/C21H21N7O2/c1-4-22-21(29)27-17-12-28-16(20-24-9-13(2)10-25-20)7-15(8-18(28)26-17)14-5-6-19(30-3)23-11-14/h5-12H,4H2,1-3H3,(H2,22,27,29)
Standard InChI Key: FQOKIWGLCSLEEB-UHFFFAOYSA-N
Associated Targets(non-human)
DNA gyrase subunit B 35 Activities
ParE 35 Activities
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Staphylococcus aureus 210822 Activities
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Streptococcus pyogenes 16140 Activities
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Streptococcus pneumoniae 31063 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: 403.45 | Molecular Weight (Monoisotopic): 403.1757 | AlogP: 3.31 | #Rotatable Bonds: 5 |
| Polar Surface Area: 106.33 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.20 | CX Basic pKa: 2.81 | CX LogP: 2.87 | CX LogD: 2.87 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.53 | Np Likeness Score: -1.57 |
References
| 1. Starr JT, Sciotti RJ, Hanna DL, Huband MD, Mullins LM, Cai H, Gage JW, Lockard M, Rauckhorst MR, Owen RM, Lall MS, Tomilo M, Chen H, McCurdy SP, Barbachyn MR.. (2009) 5-(2-Pyrimidinyl)-imidazo[1,2-a]pyridines are antibacterial agents targeting the ATPase domains of DNA gyrase and topoisomerase IV., 19 (18): [PMID:19683922] [10.1016/j.bmcl.2009.07.141] |
Source
Source(1):