| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4468929
Max Phase: Preclinical
Molecular Formula: C22H30N8O9
Molecular Weight: 550.53
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NC[C@H]1O[C@@H](O[C@@H](c2cn(CCCn3ccnc3)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/C22H30N8O9/c23-8-12-14(32)17(35)21(37-12)39-18(11-9-29(27-26-11)5-1-4-28-7-3-24-10-28)19-15(33)16(34)20(38-19)30-6-2-13(31)25-22(30)36/h2-3,6-7,9-10,12,14-21,32-35H,1,4-5,8,23H2,(H,25,31,36)/t12-,14-,15+,16-,17-,18+,19+,20-,21+/m1/s1
Standard InChI Key: VBRLZOTVJNBWHA-WUSFTGQGSA-N
Associated Targets(non-human)
Phospho-N-acetylmuramoyl-pentapeptide-transferase 67 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: 550.53 | Molecular Weight (Monoisotopic): 550.2136 | AlogP: -3.80 | #Rotatable Bonds: 10 |
| Polar Surface Area: 238.02 | Molecular Species: BASE | HBA: 16 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 17 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 9.70 | CX Basic pKa: 8.75 | CX LogP: -3.92 | CX LogD: -5.08 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.14 | Np Likeness Score: 0.28 |
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):