| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5282738
Max Phase: Preclinical
Molecular Formula: C24H35N5O12S2
Molecular Weight: 649.70
Associated Items:
Representations
Canonical SMILES: CO[C@H]1[C@@H](OC)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@@H](O[C@@H]1OC(C(=O)NCCSSCCNC(C)=O)=C[C@@H](O)[C@H]1O)C(N)=O
Standard InChI: InChI=1S/C24H35N5O12S2/c1-11(30)26-5-8-42-43-9-6-27-21(35)13-10-12(31)15(33)23(39-13)41-18(20(25)34)17-16(37-2)19(38-3)22(40-17)29-7-4-14(32)28-24(29)36/h4,7,10,12,15-19,22-23,31,33H,5-6,8-9H2,1-3H3,(H2,25,34)(H,26,30)(H,27,35)(H,28,32,36)/t12-,15-,16-,17+,18-,19-,22-,23+/m1/s1
Standard InChI Key: HZSBMSLOIQDFIX-AFGQFFKVSA-N
Associated Targets(non-human)
Phospho-N-acetylmuramoyl-pentapeptide-transferase 27 Activities
Molecule Features
| Natural Product: No | 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: 649.70 | Molecular Weight (Monoisotopic): 649.1724 | AlogP: -3.07 | #Rotatable Bonds: 15 |
| Polar Surface Area: 242.76 | Molecular Species: NEUTRAL | HBA: 15 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 17 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 9.70 | CX Basic pKa: | CX LogP: -3.85 | CX LogD: -3.85 |
| Aromatic Rings: 1 | Heavy Atoms: 43 | QED Weighted: 0.08 | Np Likeness Score: 0.71 |
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):