| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2337484
Max Phase: Preclinical
Molecular Formula: C25H40N3O4P
Molecular Weight: 477.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCP(=O)(O)C1=CC[C@H](NC(=O)CCCCCCCNC(=O)c2ccccc2NC)C1
Standard InChI: InChI=1S/C25H40N3O4P/c1-3-4-18-33(31,32)21-16-15-20(19-21)28-24(29)14-8-6-5-7-11-17-27-25(30)22-12-9-10-13-23(22)26-2/h9-10,12-13,16,20,26H,3-8,11,14-15,17-19H2,1-2H3,(H,27,30)(H,28,29)(H,31,32)/t20-/m0/s1
Standard InChI Key: MWNYIYAEEQHXCQ-FQEVSTJZSA-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: 477.59 | Molecular Weight (Monoisotopic): 477.2756 | AlogP: 5.03 | #Rotatable Bonds: 15 |
| Polar Surface Area: 107.53 | Molecular Species: ACID | HBA: 4 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.65 | CX Basic pKa: 2.70 | CX LogP: 2.75 | CX LogD: 0.67 |
| Aromatic Rings: 1 | Heavy Atoms: 33 | QED Weighted: 0.21 | Np Likeness Score: -0.47 |
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):