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ID: ALA3310471
Max Phase: Preclinical
Molecular Formula: C17H16FN3OS
Molecular Weight: 329.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(/C=C2/S/C(=N/c3ccc(F)cc3)NC2=O)c(C)n1C
Standard InChI: InChI=1S/C17H16FN3OS/c1-10-8-12(11(2)21(10)3)9-15-16(22)20-17(23-15)19-14-6-4-13(18)5-7-14/h4-9H,1-3H3,(H,19,20,22)/b15-9+
Standard InChI Key: NKIFJHOYDYVPRJ-OQLLNIDSSA-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: 329.40 | Molecular Weight (Monoisotopic): 329.0998 | AlogP: 3.67 | #Rotatable Bonds: 2 |
| Polar Surface Area: 46.39 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.85 | CX Basic pKa: 3.70 | CX LogP: 3.76 | CX LogD: 3.76 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.85 | Np Likeness Score: -2.24 |
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):