| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4584215
Max Phase: Preclinical
Molecular Formula: C29H52N2O11
Molecular Weight: 604.74
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(=O)N[C@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(=O)/C=C/CCCCCCCCCC(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O
Standard InChI: InChI=1S/C29H52N2O11/c1-17(2)13-11-9-7-5-4-6-8-10-12-14-21(35)31-23-27(39)25(37)20(16-33)41-29(23)42-28-22(30-18(3)34)26(38)24(36)19(15-32)40-28/h12,14,17,19-20,22-29,32-33,36-39H,4-11,13,15-16H2,1-3H3,(H,30,34)(H,31,35)/b14-12+/t19-,20-,22-,23-,24-,25+,26-,27-,28-,29+/m1/s1
Standard InChI Key: IAJDRVLLLQOHQO-NJOQOYIHSA-N
Associated Targets(non-human)
Phospho-N-acetylmuramoyl-pentapeptide-transferase 78 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: 604.74 | Molecular Weight (Monoisotopic): 604.3571 | AlogP: -0.41 | #Rotatable Bonds: 17 |
| Polar Surface Area: 207.27 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 8 |
| #RO5 Violations: 3 | HBA (Lipinski): 13 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.02 | CX Basic pKa: | CX LogP: 0.60 | CX LogD: 0.60 |
| Aromatic Rings: 0 | Heavy Atoms: 42 | QED Weighted: 0.08 | Np Likeness Score: 1.12 |
References
| 1. Yamamoto K, Katsuyama A, Ichikawa S.. (2019) Structural requirement of tunicamycin V for MraY inhibition., 27 (8): [PMID:30850266] [10.1016/j.bmc.2019.02.035] |
Source
Source(1):