| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4455985
Max Phase: Preclinical
Molecular Formula: C19H28N6O10
Molecular Weight: 500.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NC[C@H]1O[C@@H](O[C@@H](c2cn(CCCO)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/C19H28N6O10/c20-6-9-11(28)14(31)18(33-9)35-15(8-7-24(23-22-8)3-1-5-26)16-12(29)13(30)17(34-16)25-4-2-10(27)21-19(25)32/h2,4,7,9,11-18,26,28-31H,1,3,5-6,20H2,(H,21,27,32)/t9-,11-,12+,13-,14-,15+,16+,17-,18+/m1/s1
Standard InChI Key: ZPNNYKYKUSGUJK-SFPFLYAHSA-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: 500.47 | Molecular Weight (Monoisotopic): 500.1867 | AlogP: -4.71 | #Rotatable Bonds: 9 |
| Polar Surface Area: 240.43 | Molecular Species: BASE | HBA: 15 | HBD: 7 |
| #RO5 Violations: 3 | HBA (Lipinski): 16 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 9.70 | CX Basic pKa: 8.75 | CX LogP: -4.52 | CX LogD: -5.63 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.17 | Np Likeness Score: 0.71 |
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):