| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4447744
Max Phase: Preclinical
Molecular Formula: C23H34N6O9
Molecular Weight: 538.56
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NC[C@H]1O[C@@H](O[C@@H](c2cn(C3CCCCCC3)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/C23H34N6O9/c24-9-13-15(31)18(34)22(36-13)38-19(12-10-29(27-26-12)11-5-3-1-2-4-6-11)20-16(32)17(33)21(37-20)28-8-7-14(30)25-23(28)35/h7-8,10-11,13,15-22,31-34H,1-6,9,24H2,(H,25,30,35)/t13-,15-,16+,17-,18-,19+,20+,21-,22+/m1/s1
Standard InChI Key: XAJCRUSKLJGPND-SOGLDBNQSA-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: 538.56 | Molecular Weight (Monoisotopic): 538.2387 | AlogP: -2.19 | #Rotatable Bonds: 7 |
| 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: -1.64 | CX LogD: -2.76 |
| Aromatic Rings: 2 | Heavy Atoms: 38 | QED Weighted: 0.21 | Np Likeness Score: 0.63 |
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):