| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3310456
Max Phase: Preclinical
Molecular Formula: C27H23N3O7
Molecular Weight: 501.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1ccc(N2C(=O)NC(=O)/C(=C/c3cc(C)n(-c4cc(C(=O)O)cc(C(=O)O)c4)c3C)C2=O)cc1
Standard InChI: InChI=1S/C27H23N3O7/c1-4-16-5-7-20(8-6-16)30-24(32)22(23(31)28-27(30)37)13-17-9-14(2)29(15(17)3)21-11-18(25(33)34)10-19(12-21)26(35)36/h5-13H,4H2,1-3H3,(H,33,34)(H,35,36)(H,28,31,37)/b22-13-
Standard InChI Key: QROUHJNPXMFNLE-XKZIYDEJSA-N
Associated Targets(non-human)
UDP-N-acetylmuramate--L-alanine ligase 45 Activities
UDP-N-acetylmuramoylalanine--D-glutamate ligase 81 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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UDP-N-acetylmuramoyl-L-alanyl-D-glutamate--2,6-diaminopimelate ligase 17 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase 77 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 501.50 | Molecular Weight (Monoisotopic): 501.1536 | AlogP: 3.72 | #Rotatable Bonds: 6 |
| Polar Surface Area: 146.01 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.44 | CX Basic pKa: | CX LogP: 4.30 | CX LogD: -2.98 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.34 | 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):