| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4538720
Max Phase: Preclinical
Molecular Formula: C22H34N6O10
Molecular Weight: 542.55
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NC[C@H]1O[C@@H](O[C@@H](Cc2cn(CCCCCO)nn2)[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/C22H34N6O10/c23-9-13-15(31)18(34)21(37-13)36-12(8-11-10-27(26-25-11)5-2-1-3-7-29)19-16(32)17(33)20(38-19)28-6-4-14(30)24-22(28)35/h4,6,10,12-13,15-21,29,31-34H,1-3,5,7-9,23H2,(H,24,30,35)/t12-,13+,15+,16-,17+,18+,19+,20+,21+/m0/s1
Standard InChI Key: ATLZZCSWSOEGPX-UHAWNKIKSA-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: 542.55 | Molecular Weight (Monoisotopic): 542.2336 | AlogP: -4.06 | #Rotatable Bonds: 12 |
| Polar Surface Area: 240.43 | Molecular Species: BASE | HBA: 15 | HBD: 7 |
| #RO5 Violations: 3 | HBA (Lipinski): 16 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 9.70 | CX Basic pKa: 8.75 | CX LogP: -3.47 | CX LogD: -4.59 |
| Aromatic Rings: 2 | Heavy Atoms: 38 | QED Weighted: 0.13 | Np Likeness Score: 0.63 |
References
| 1. Patel B, Ryan P, Makwana V, Zunk M, Rudrawar S, Grant G.. (2019) Caprazamycins: Promising lead structures acting on a novel antibacterial target MraY., 171 [PMID:30933853] [10.1016/j.ejmech.2019.01.071] |
Source
Source(1):