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ID: ALA3088276
Max Phase: Preclinical
Molecular Formula: C30H32N4O3S
Molecular Weight: 528.68
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1sc(-c2ccncc2)nc1N1CCC(NCc2ccc(OCc3ccccc3)cc2)CC1
Standard InChI: InChI=1S/C30H32N4O3S/c1-2-36-30(35)27-28(33-29(38-27)24-12-16-31-17-13-24)34-18-14-25(15-19-34)32-20-22-8-10-26(11-9-22)37-21-23-6-4-3-5-7-23/h3-13,16-17,25,32H,2,14-15,18-21H2,1H3
Standard InChI Key: SCCUHZSPGVMPAY-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: 528.68 | Molecular Weight (Monoisotopic): 528.2195 | AlogP: 5.72 | #Rotatable Bonds: 10 |
| Polar Surface Area: 76.58 | Molecular Species: BASE | HBA: 8 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 9.37 | CX LogP: 5.57 | CX LogD: 3.62 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.26 | Np Likeness Score: -1.27 |
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):