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ID: ALA3088277
Max Phase: Preclinical
Molecular Formula: C23H25FN4O2S
Molecular Weight: 440.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1sc(-c2ccncc2)nc1N1CCC(NCc2ccc(F)cc2)CC1
Standard InChI: InChI=1S/C23H25FN4O2S/c1-2-30-23(29)20-21(27-22(31-20)17-7-11-25-12-8-17)28-13-9-19(10-14-28)26-15-16-3-5-18(24)6-4-16/h3-8,11-12,19,26H,2,9-10,13-15H2,1H3
Standard InChI Key: OZRDVCNYSZNVON-UHFFFAOYSA-N
Associated Targets(non-human)
DNA gyrase subunit A/DNA gyrase subunit B 505 Activities
RAW264.7 28094 Activities
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Mycobacterium tuberculosis 203094 Activities
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DNA gyrase subunit B 445 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: 440.54 | Molecular Weight (Monoisotopic): 440.1682 | AlogP: 4.28 | #Rotatable Bonds: 7 |
| Polar Surface Area: 67.35 | Molecular Species: BASE | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.26 | CX LogP: 4.15 | CX LogD: 2.29 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.55 | Np Likeness Score: -1.61 |
References
| 1. Jeankumar VU, Renuka J, Santosh P, Soni V, Sridevi JP, Suryadevara P, Yogeeswari P, Sriram D.. (2013) Thiazole-aminopiperidine hybrid analogues: design and synthesis of novel Mycobacterium tuberculosis GyrB inhibitors., 70 [PMID:24148991] [10.1016/j.ejmech.2013.09.025] |
Source
Source(1):