| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4562942
Max Phase: Preclinical
Molecular Formula: C25H38N4O16
Molecular Weight: 650.59
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(C)=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/C25H38N4O16/c1-7(31)26-13-17(37)15(35)10(42-23(13)45-24-14(27-8(2)32)18(38)16(36)11(6-30)43-24)5-9(33)21-19(39)20(40)22(44-21)29-4-3-12(34)28-25(29)41/h3-4,9-11,13-24,30,33,35-40H,5-6H2,1-2H3,(H,26,31)(H,27,32)(H,28,34,41)/t9-,10-,11-,13-,14-,15+,16-,17-,18-,19+,20-,21-,22-,23+,24-/m1/s1
Standard InChI Key: QOPXETCBORBLIL-CIFKSJRZSA-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: 650.59 | Molecular Weight (Monoisotopic): 650.2283 | AlogP: -7.18 | #Rotatable Bonds: 9 |
| Polar Surface Area: 311.82 | Molecular Species: NEUTRAL | HBA: 17 | HBD: 11 |
| #RO5 Violations: 3 | HBA (Lipinski): 20 | HBD (Lipinski): 11 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 9.70 | CX Basic pKa: | CX LogP: -7.06 | CX LogD: -7.06 |
| Aromatic Rings: 1 | Heavy Atoms: 45 | QED Weighted: 0.12 | Np Likeness Score: 1.30 |
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):