| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4533831
Max Phase: Preclinical
Molecular Formula: C30H49N3O11
Molecular Weight: 627.73
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)CCCCCCCCC/C=C/C(=O)N[C@H]1C(O)O[C@H](C[C@@H](O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C30H49N3O11/c1-17(2)12-10-8-6-4-3-5-7-9-11-13-20(35)31-22-24(38)23(37)19(43-29(22)41)16-18(34)27-25(39)26(40)28(44-27)33-15-14-21(36)32-30(33)42/h11,13-15,17-19,22-29,34,37-41H,3-10,12,16H2,1-2H3,(H,31,35)(H,32,36,42)/b13-11+/t18-,19-,22-,23+,24-,25+,26-,27-,28-,29?/m1/s1
Standard InChI Key: FCOWXHGVIBAUJV-YVGVJVDFSA-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: 627.73 | Molecular Weight (Monoisotopic): 627.3367 | AlogP: -0.45 | #Rotatable Bonds: 16 |
| Polar Surface Area: 223.80 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 8 |
| #RO5 Violations: 3 | HBA (Lipinski): 14 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 9.70 | CX Basic pKa: | CX LogP: 0.88 | CX LogD: 0.88 |
| Aromatic Rings: 1 | Heavy Atoms: 44 | QED Weighted: 0.09 | Np Likeness Score: 1.58 |
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):