| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4792272
Max Phase: Preclinical
Molecular Formula: C25H32N4O10
Molecular Weight: 548.55
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NC[C@H]1O[C@@H](O[C@H]([C@@H]2CC[C@H](n3ccc(=O)[nH]c3=O)C2)[C@H](NC(=O)OCc2ccccc2)C(=O)O)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C25H32N4O10/c26-11-16-19(31)20(32)23(38-16)39-21(14-6-7-15(10-14)29-9-8-17(30)27-24(29)35)18(22(33)34)28-25(36)37-12-13-4-2-1-3-5-13/h1-5,8-9,14-16,18-21,23,31-32H,6-7,10-12,26H2,(H,28,36)(H,33,34)(H,27,30,35)/t14-,15+,16-,18+,19-,20-,21-,23+/m1/s1
Standard InChI Key: NOLRZVNVJQMGRV-FHGLQEIYSA-N
Associated Targets(non-human)
Phospho-N-acetylmuramoyl-pentapeptide-transferase 26 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 548.55 | Molecular Weight (Monoisotopic): 548.2118 | AlogP: -0.95 | #Rotatable Bonds: 10 |
| Polar Surface Area: 215.43 | Molecular Species: ZWITTERION | HBA: 11 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 14 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.66 | CX Basic pKa: 8.77 | CX LogP: -2.74 | CX LogD: -2.76 |
| Aromatic Rings: 2 | Heavy Atoms: 39 | QED Weighted: 0.21 | Np Likeness Score: 0.56 |
References
| 1. Kwak SH,Lim WY,Hao A,Mashalidis EH,Kwon DY,Jeong P,Kim MJ,Lee SY,Hong J. (2021) Synthesis and evaluation of cyclopentane-based muraymycin analogs targeting MraY., 215 [PMID:33607457] [10.1016/j.ejmech.2021.113272] |
Source
Source(1):