| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4439054
Max Phase: Preclinical
Molecular Formula: C27H44N6O14
Molecular Weight: 676.68
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NC[C@H]1O[C@@H](O[C@@H](Cn2cc(CCOCCOCCOCCOCCO)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/C27H44N6O14/c28-13-17-20(36)23(39)26(45-17)46-18(24-21(37)22(38)25(47-24)33-3-1-19(35)29-27(33)40)15-32-14-16(30-31-32)2-5-41-7-9-43-11-12-44-10-8-42-6-4-34/h1,3,14,17-18,20-26,34,36-39H,2,4-13,15,28H2,(H,29,35,40)/t17-,18+,20-,21+,22-,23-,24-,25-,26+/m1/s1
Standard InChI Key: ZBWJGABMWXTCMT-VFZFMDEVSA-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: 676.68 | Molecular Weight (Monoisotopic): 676.2916 | AlogP: -5.16 | #Rotatable Bonds: 21 |
| Polar Surface Area: 277.35 | Molecular Species: BASE | HBA: 19 | HBD: 7 |
| #RO5 Violations: 3 | HBA (Lipinski): 20 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 9.70 | CX Basic pKa: 8.75 | CX LogP: -4.68 | CX LogD: -5.80 |
| Aromatic Rings: 2 | Heavy Atoms: 47 | QED Weighted: 0.06 | Np Likeness Score: 0.45 |
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):