| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4462457
Max Phase: Preclinical
Molecular Formula: C26H43N7O9
Molecular Weight: 597.67
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NCCCCCCCCCn1cc(C[C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)nn1
Standard InChI: InChI=1S/C26H43N7O9/c27-9-6-4-2-1-3-5-7-10-32-14-15(30-31-32)12-16(40-25-22(38)19(35)17(13-28)41-25)23-20(36)21(37)24(42-23)33-11-8-18(34)29-26(33)39/h8,11,14,16-17,19-25,35-38H,1-7,9-10,12-13,27-28H2,(H,29,34,39)/t16-,17+,19+,20-,21+,22+,23+,24+,25+/m0/s1
Standard InChI Key: YGFRGUXMDIPVQK-RXIFILBFSA-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: 597.67 | Molecular Weight (Monoisotopic): 597.3122 | AlogP: -2.53 | #Rotatable Bonds: 16 |
| Polar Surface Area: 246.22 | Molecular Species: BASE | HBA: 15 | HBD: 7 |
| #RO5 Violations: 3 | HBA (Lipinski): 16 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 9.58 | CX Basic pKa: 10.33 | CX LogP: -2.40 | CX LogD: -5.51 |
| Aromatic Rings: 2 | Heavy Atoms: 42 | QED Weighted: 0.10 | Np Likeness Score: 0.54 |
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):