THIAMPHENICOL GLYCINATE
ID: ALA1697822
Max Phase: Preclinical
Molecular Formula: C14H18Cl2N2O6S
Molecular Weight: 413.28
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Thiamphenicol Glycinate
Synonyms from Alternative Forms(1):
Canonical SMILES: CS(=O)(=O)c1ccc([C@H](O)[C@@H](COC(=O)CN)NC(=O)C(Cl)Cl)cc1
Standard InChI: InChI=1S/C14H18Cl2N2O6S/c1-25(22,23)9-4-2-8(3-5-9)12(20)10(7-24-11(19)6-17)18-14(21)13(15)16/h2-5,10,12-13,20H,6-7,17H2,1H3,(H,18,21)/t10-,12+/m1/s1
Standard InChI Key: AMGKHLVPQHMHGQ-PWSUYJOCSA-N
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 413.28 | Molecular Weight (Monoisotopic): 412.0263 | AlogP: -0.09 | #Rotatable Bonds: 8 |
| Polar Surface Area: 135.79 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.88 | CX Basic pKa: 7.08 | CX LogP: -0.80 | CX LogD: -0.89 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.40 | Np Likeness Score: -0.09 |
References
| 1. Kruhlak NL, Choi SS, Contrera JF, Weaver JL, Willard JM, Hastings KL, Sancilio LF.. (2008) Development of a phospholipidosis database and predictive quantitative structure-activity relationship (QSAR) models., 18 (2): [PMID:20020916] [10.1080/15376510701857262] |
Source
Source(1):