| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4575214
Max Phase: Preclinical
Molecular Formula: C26H42N6O9
Molecular Weight: 582.66
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCn1cc([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/C26H42N6O9/c1-2-3-4-5-6-7-8-9-11-31-14-15(29-30-31)22(41-25-21(37)18(34)16(13-27)39-25)23-19(35)20(36)24(40-23)32-12-10-17(33)28-26(32)38/h10,12,14,16,18-25,34-37H,2-9,11,13,27H2,1H3,(H,28,33,38)/t16-,18-,19+,20-,21-,22+,23+,24-,25+/m1/s1
Standard InChI Key: VSYRJWCATBCWTJ-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: 582.66 | Molecular Weight (Monoisotopic): 582.3013 | AlogP: -0.95 | #Rotatable Bonds: 15 |
| Polar Surface Area: 220.20 | Molecular Species: BASE | HBA: 14 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 15 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 9.70 | CX Basic pKa: 8.75 | CX LogP: 0.11 | CX LogD: -1.01 |
| Aromatic Rings: 2 | Heavy Atoms: 41 | QED Weighted: 0.14 | Np Likeness Score: 0.60 |
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):