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ID: ALA3310470
Max Phase: Preclinical
Molecular Formula: C22H24BrN3OS
Molecular Weight: 458.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(/C=C2/S/C(=N/c3cccc(Br)c3)NC2=O)c(C)n1C1CCCCC1
Standard InChI: InChI=1S/C22H24BrN3OS/c1-14-11-16(15(2)26(14)19-9-4-3-5-10-19)12-20-21(27)25-22(28-20)24-18-8-6-7-17(23)13-18/h6-8,11-13,19H,3-5,9-10H2,1-2H3,(H,24,25,27)/b20-12+
Standard InChI Key: TYRFBCAVDYJLGG-UDWIEESQSA-N
Associated Targets(non-human)
UDP-N-acetylmuramate--L-alanine ligase 45 Activities
UDP-N-acetylmuramoylalanine--D-glutamate ligase 81 Activities
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UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase 77 Activities
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UDP-N-acetylmuramoyl-L-alanyl-D-glutamate--2,6-diaminopimelate ligase 17 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: 458.43 | Molecular Weight (Monoisotopic): 457.0823 | AlogP: 6.26 | #Rotatable Bonds: 3 |
| Polar Surface Area: 46.39 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.85 | CX Basic pKa: 3.22 | CX LogP: 6.18 | CX LogD: 6.18 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.55 | Np Likeness Score: -1.89 |
References
| 1. Perdih A, Hrast M, Barreteau H, Gobec S, Wolber G, Solmajer T.. (2014) Benzene-1,3-dicarboxylic acid 2,5-dimethylpyrrole derivatives as multiple inhibitors of bacterial Mur ligases (MurC-MurF)., 22 (15): [PMID:24953950] [10.1016/j.bmc.2014.05.058] |
Source
Source(1):