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ID: ALA3310468
Max Phase: Preclinical
Molecular Formula: C18H11BrN2O4S
Molecular Weight: 431.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc2c(c1)OCO2
Standard InChI: InChI=1S/C18H11BrN2O4S/c19-11-2-4-12(5-3-11)21-17(23)13(16(22)20-18(21)26)7-10-1-6-14-15(8-10)25-9-24-14/h1-8H,9H2,(H,20,22,26)/b13-7-
Standard InChI Key: MNKPVBQBPSHEPR-QPEQYQDCSA-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: 431.27 | Molecular Weight (Monoisotopic): 429.9623 | AlogP: 3.01 | #Rotatable Bonds: 2 |
| Polar Surface Area: 67.87 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.21 | CX Basic pKa: | CX LogP: 3.95 | CX LogD: 3.55 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.45 | Np Likeness Score: -1.12 |
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):