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ID: ALA3310472
Max Phase: Preclinical
Molecular Formula: C18H12BrN3OS
Molecular Weight: 398.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1N/C(=N\c2ccc(Br)cc2)S/C1=C/c1c[nH]c2ccccc12
Standard InChI: InChI=1S/C18H12BrN3OS/c19-12-5-7-13(8-6-12)21-18-22-17(23)16(24-18)9-11-10-20-15-4-2-1-3-14(11)15/h1-10,20H,(H,21,22,23)/b16-9+
Standard InChI Key: RZLAHKGXKLDVKF-CXUHLZMHSA-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: 398.29 | Molecular Weight (Monoisotopic): 396.9884 | AlogP: 4.82 | #Rotatable Bonds: 2 |
| Polar Surface Area: 57.25 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.85 | CX Basic pKa: 3.47 | CX LogP: 4.78 | CX LogD: 4.78 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.61 | Np Likeness Score: -1.35 |
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):