| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4459665
Max Phase: Preclinical
Molecular Formula: C26H41N7O9
Molecular Weight: 595.65
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NC[C@H]1O[C@@H](O[C@@H](c2cn(CCCCCN3CCCCC3)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/C26H41N7O9/c27-13-16-18(35)21(38)25(40-16)42-22(23-19(36)20(37)24(41-23)33-12-7-17(34)28-26(33)39)15-14-32(30-29-15)11-6-2-5-10-31-8-3-1-4-9-31/h7,12,14,16,18-25,35-38H,1-6,8-11,13,27H2,(H,28,34,39)/t16-,18-,19+,20-,21-,22+,23+,24-,25+/m1/s1
Standard InChI Key: RAYWCVNHGBCOEV-VKTQWXQGSA-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: 595.65 | Molecular Weight (Monoisotopic): 595.2966 | AlogP: -2.43 | #Rotatable Bonds: 12 |
| Polar Surface Area: 223.44 | Molecular Species: BASE | HBA: 15 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 16 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 9.70 | CX Basic pKa: 10.12 | CX LogP: -2.44 | CX LogD: -5.55 |
| Aromatic Rings: 2 | Heavy Atoms: 42 | QED Weighted: 0.14 | Np Likeness Score: 0.34 |
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):