| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4514610
Max Phase: Preclinical
Molecular Formula: C21H33N7O9
Molecular Weight: 527.54
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NCCCCCn1cc([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/C21H33N7O9/c22-5-2-1-3-6-27-9-10(25-26-27)17(37-20-16(33)13(30)11(8-23)35-20)18-14(31)15(32)19(36-18)28-7-4-12(29)24-21(28)34/h4,7,9,11,13-20,30-33H,1-3,5-6,8,22-23H2,(H,24,29,34)/t11-,13-,14+,15-,16-,17+,18+,19-,20+/m1/s1
Standard InChI Key: PYVMHETYJMNYNX-KXABZEQHSA-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: 527.54 | Molecular Weight (Monoisotopic): 527.2340 | AlogP: -3.96 | #Rotatable Bonds: 11 |
| 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: -4.27 | CX LogD: -7.37 |
| Aromatic Rings: 2 | Heavy Atoms: 37 | QED Weighted: 0.14 | Np Likeness Score: 0.70 |
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):