| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3310466
Max Phase: Preclinical
Molecular Formula: C25H29N3O2S
Molecular Weight: 435.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1ccc(N2C(=O)/C(=C\c3cc(C)n(C4CCCCC4)c3C)C(=O)NC2=S)cc1
Standard InChI: InChI=1S/C25H29N3O2S/c1-4-18-10-12-21(13-11-18)28-24(30)22(23(29)26-25(28)31)15-19-14-16(2)27(17(19)3)20-8-6-5-7-9-20/h10-15,20H,4-9H2,1-3H3,(H,26,29,31)/b22-15-
Standard InChI Key: OABKDYLLAMSCTE-JCMHNJIXSA-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: 435.59 | Molecular Weight (Monoisotopic): 435.1980 | AlogP: 5.00 | #Rotatable Bonds: 4 |
| Polar Surface Area: 54.34 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.21 | CX Basic pKa: | CX LogP: 6.01 | CX LogD: 5.62 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.42 | Np Likeness Score: -1.65 |
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):