| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5277590
Max Phase: Preclinical
Molecular Formula: C18H23N3O12
Molecular Weight: 473.39
Associated Items:
Representations
Canonical SMILES: COC(=O)C1=C[C@@H](O)[C@@H](O)[C@H](O[C@@H](C(N)=O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2OC)O1
Standard InChI: InChI=1S/C18H23N3O12/c1-29-11-10(25)15(21-4-3-8(23)20-18(21)28)32-12(11)13(14(19)26)33-17-9(24)6(22)5-7(31-17)16(27)30-2/h3-6,9-13,15,17,22,24-25H,1-2H3,(H2,19,26)(H,20,23,28)/t6-,9-,10-,11+,12+,13-,15-,17+/m1/s1
Standard InChI Key: PURGDQCDJJEGGD-QYJMZRRXSA-N
Associated Targets(non-human)
Phospho-N-acetylmuramoyl-pentapeptide-transferase 78 Activities
Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 473.39 | Molecular Weight (Monoisotopic): 473.1282 | AlogP: -4.18 | #Rotatable Bonds: 7 |
| Polar Surface Area: 221.86 | Molecular Species: NEUTRAL | HBA: 13 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 15 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.70 | CX Basic pKa: | CX LogP: -3.22 | CX LogD: -3.22 |
| Aromatic Rings: 1 | Heavy Atoms: 33 | QED Weighted: 0.24 | Np Likeness Score: 1.25 |
References
| 1. Serpi M, Ferrari V, Pertusati F.. (2016) Nucleoside Derived Antibiotics to Fight Microbial Drug Resistance: New Utilities for an Established Class of Drugs?, 59 (23): [PMID:27607900] [10.1021/acs.jmedchem.6b00325] |
Source
Source(1):