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ID: ALA3310465
Max Phase: Preclinical
Molecular Formula: C24H18BrN3O5S
Molecular Weight: 540.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(/C=C2/S/C(=N/c3ccc(Br)cc3)NC2=O)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1
Standard InChI: InChI=1S/C24H18BrN3O5S/c1-12-7-14(11-20-21(29)27-24(34-20)26-18-5-3-17(25)4-6-18)13(2)28(12)19-9-15(22(30)31)8-16(10-19)23(32)33/h3-11H,1-2H3,(H,30,31)(H,32,33)(H,26,27,29)/b20-11+
Standard InChI Key: IHCFMJJRYZWSNP-RGVLZGJSSA-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: 540.40 | Molecular Weight (Monoisotopic): 539.0151 | AlogP: 5.14 | #Rotatable Bonds: 5 |
| Polar Surface Area: 120.99 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.17 | CX Basic pKa: 3.70 | CX LogP: 4.66 | CX LogD: -1.04 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.39 | Np Likeness Score: -1.62 |
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):