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ID: ALA3088278
Max Phase: Preclinical
Molecular Formula: C24H28N4O3S
Molecular Weight: 452.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1sc(-c2ccncc2)nc1N1CCC(NCc2ccc(OC)cc2)CC1
Standard InChI: InChI=1S/C24H28N4O3S/c1-3-31-24(29)21-22(27-23(32-21)18-8-12-25-13-9-18)28-14-10-19(11-15-28)26-16-17-4-6-20(30-2)7-5-17/h4-9,12-13,19,26H,3,10-11,14-16H2,1-2H3
Standard InChI Key: MWGRUQBUSOOQHB-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: 452.58 | Molecular Weight (Monoisotopic): 452.1882 | AlogP: 4.15 | #Rotatable Bonds: 8 |
| Polar Surface Area: 76.58 | Molecular Species: BASE | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.37 | CX LogP: 3.84 | CX LogD: 1.89 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.51 | Np Likeness Score: -1.32 |
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):