| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2337888
Max Phase: Preclinical
Molecular Formula: C19H32N3O4PS
Molecular Weight: 429.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCP(=O)(O)C1=CC[C@H](NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)C1
Standard InChI: InChI=1S/C19H32N3O4PS/c1-2-3-10-27(25,26)14-9-8-13(11-14)20-17(23)7-5-4-6-16-18-15(12-28-16)21-19(24)22-18/h9,13,15-16,18H,2-8,10-12H2,1H3,(H,20,23)(H,25,26)(H2,21,22,24)/t13-,15-,16-,18-/m0/s1
Standard InChI Key: XSPYVQUZDCELLN-MBGYTDRXSA-N
Associated Targets(Human)
GABA receptor rho-1 subunit 233 Activities
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: 429.52 | Molecular Weight (Monoisotopic): 429.1851 | AlogP: 2.95 | #Rotatable Bonds: 10 |
| Polar Surface Area: 107.53 | Molecular Species: ACID | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.59 | CX Basic pKa: | CX LogP: 0.40 | CX LogD: -1.96 |
| Aromatic Rings: 0 | Heavy Atoms: 28 | QED Weighted: 0.24 | Np Likeness Score: -0.21 |
References
| 1. Gavande N, Kim HL, Doddareddy MR, Johnston GA, Chebib M, Hanrahan JR.. (2013) Design, Synthesis, and Pharmacological Evaluation of Fluorescent and Biotinylated Antagonists of ρ1 GABAC Receptors., 4 (4): [PMID:24900684] [10.1021/ml300476v] |
Source
Source(1):