| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3310462
Max Phase: Preclinical
Molecular Formula: C25H21N3O5S
Molecular Weight: 475.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(/N=C2\NC(=O)/C(=C\c3cc(C)n(-c4cc(C(=O)O)cc(C(=O)O)c4)c3C)S2)cc1
Standard InChI: InChI=1S/C25H21N3O5S/c1-13-4-6-19(7-5-13)26-25-27-22(29)21(34-25)12-16-8-14(2)28(15(16)3)20-10-17(23(30)31)9-18(11-20)24(32)33/h4-12H,1-3H3,(H,30,31)(H,32,33)(H,26,27,29)/b21-12+
Standard InChI Key: YTMQMZVFGTYLGN-CIAFOILYSA-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 |
|---|
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 |
|---|
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 |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 475.53 | Molecular Weight (Monoisotopic): 475.1202 | AlogP: 4.69 | #Rotatable Bonds: 5 |
| Polar Surface Area: 120.99 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.37 | CX Basic pKa: 4.01 | CX LogP: 4.07 | CX LogD: -1.25 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.46 | Np Likeness Score: -1.61 |
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):