| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4461548
Max Phase: Preclinical
Molecular Formula: C25H32N6O9
Molecular Weight: 560.56
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NC[C@H]1O[C@@H](O[C@@H](c2cn(CCCc3ccccc3)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/C25H32N6O9/c26-11-15-17(33)20(36)24(38-15)40-21(14-12-30(29-28-14)9-4-7-13-5-2-1-3-6-13)22-18(34)19(35)23(39-22)31-10-8-16(32)27-25(31)37/h1-3,5-6,8,10,12,15,17-24,33-36H,4,7,9,11,26H2,(H,27,32,37)/t15-,17-,18+,19-,20-,21+,22+,23-,24+/m1/s1
Standard InChI Key: ZTTFFODHKREURW-TYVWLWKPSA-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: 560.56 | Molecular Weight (Monoisotopic): 560.2231 | AlogP: -2.46 | #Rotatable Bonds: 10 |
| 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: -1.43 | CX LogD: -2.54 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.15 | Np Likeness Score: 0.50 |
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):