| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5278937
Max Phase: Preclinical
Molecular Formula: C23H31N5O12S
Molecular Weight: 601.59
Associated Items:
Representations
Canonical SMILES: CO[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@@H](O[C@@H]1OC(C(=O)N[C@H]2CSC[C@@H](C)NC2=O)=C[C@@H](O)[C@H]1O)C(N)=O
Standard InChI: InChI=1S/C23H31N5O12S/c1-8-6-41-7-9(19(34)25-8)26-20(35)11-5-10(29)13(31)22(38-11)40-17(18(24)33)16-15(37-2)14(32)21(39-16)28-4-3-12(30)27-23(28)36/h3-5,8-10,13-17,21-22,29,31-32H,6-7H2,1-2H3,(H2,24,33)(H,25,34)(H,26,35)(H,27,30,36)/t8-,9+,10-,13-,14-,15+,16+,17-,21-,22+/m1/s1
Standard InChI Key: CZGXONQQLSSPKM-ZDWXAQADSA-N
Associated Targets(non-human)
Phospho-N-acetylmuramoyl-pentapeptide-transferase 27 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: 601.59 | Molecular Weight (Monoisotopic): 601.1690 | AlogP: -4.62 | #Rotatable Bonds: 8 |
| Polar Surface Area: 253.76 | Molecular Species: NEUTRAL | HBA: 14 | HBD: 7 |
| #RO5 Violations: 3 | HBA (Lipinski): 17 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 9.70 | CX Basic pKa: | CX LogP: -4.30 | CX LogD: -4.30 |
| Aromatic Rings: 1 | Heavy Atoms: 41 | QED Weighted: 0.15 | Np Likeness Score: 0.92 |
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):