| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4785647
Max Phase: Preclinical
Molecular Formula: C29H40N4O10
Molecular Weight: 604.66
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)(C)OC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@@H]1CC[C@H](n2ccc(=O)[nH]c2=O)C1
Standard InChI: InChI=1S/C29H40N4O10/c1-29(2,3)43-25(37)21(32-28(39)40-15-16-7-5-4-6-8-16)24(42-26-23(36)22(35)19(14-30)41-26)17-9-10-18(13-17)33-12-11-20(34)31-27(33)38/h4-8,11-12,17-19,21-24,26,35-36H,9-10,13-15,30H2,1-3H3,(H,32,39)(H,31,34,38)/t17-,18+,19-,21+,22-,23-,24-,26+/m1/s1
Standard InChI Key: KDCLVNUNWZICNL-CXDGQFMDSA-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: 604.66 | Molecular Weight (Monoisotopic): 604.2744 | AlogP: 0.31 | #Rotatable Bonds: 10 |
| Polar Surface Area: 204.43 | Molecular Species: BASE | HBA: 12 | HBD: 5 |
| #RO5 Violations: 2 | HBA (Lipinski): 14 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 10.05 | CX Basic pKa: 8.77 | CX LogP: 0.47 | CX LogD: -0.68 |
| Aromatic Rings: 2 | Heavy Atoms: 43 | QED Weighted: 0.23 | Np Likeness Score: 0.49 |
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):