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ID: ALA206156
Max Phase: Preclinical
Molecular Formula: C19H14FN3O3S
Molecular Weight: 383.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cncc(-c2cc3c(cc2F)c(=O)c2c(=O)[nH]sc2n3C2CC2)c1
Standard InChI: InChI=1S/C19H14FN3O3S/c1-26-11-4-9(7-21-8-11)12-6-15-13(5-14(12)20)17(24)16-18(25)22-27-19(16)23(15)10-2-3-10/h4-8,10H,2-3H2,1H3,(H,22,25)
Standard InChI Key: AFNUONZFYFRLPU-UHFFFAOYSA-N
Associated Targets(Human)
HEp-2 3859 Activities
Associated Targets(non-human)
Topoisomerase IV subunit A 110 Activities
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Staphylococcus aureus 210822 Activities
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Escherichia coli 133304 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: 383.40 | Molecular Weight (Monoisotopic): 383.0740 | AlogP: 3.45 | #Rotatable Bonds: 3 |
| Polar Surface Area: 76.98 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.91 | CX Basic pKa: 4.11 | CX LogP: 2.00 | CX LogD: 1.45 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.59 | Np Likeness Score: -0.56 |
References
| 1. Wiles JA, Song Y, Wang Q, Lucien E, Hashimoto A, Cheng J, Marlor CW, Ou Y, Podos SD, Thanassi JA, Thoma CL, Deshpande M, Pucci MJ, Bradbury BJ.. (2006) Biological evaluation of isothiazoloquinolones containing aromatic heterocycles at the 7-position: In vitro activity of a series of potent antibacterial agents that are effective against methicillin-resistant Staphylococcus aureus., 16 (5): [PMID:16337789] [10.1016/j.bmcl.2005.11.064] |
Source
Source(1):