| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2337480
Max Phase: Preclinical
Molecular Formula: C22H34N3O4P
Molecular Weight: 435.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCP(=O)(O)C1=CC[C@H](NC(=O)CCCCNC(=O)c2ccccc2NC)C1
Standard InChI: InChI=1S/C22H34N3O4P/c1-3-4-15-30(28,29)18-13-12-17(16-18)25-21(26)11-7-8-14-24-22(27)19-9-5-6-10-20(19)23-2/h5-6,9-10,13,17,23H,3-4,7-8,11-12,14-16H2,1-2H3,(H,24,27)(H,25,26)(H,28,29)/t17-/m0/s1
Standard InChI Key: KXTRHISNZLDHQI-KRWDZBQOSA-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: 435.51 | Molecular Weight (Monoisotopic): 435.2287 | AlogP: 3.86 | #Rotatable Bonds: 12 |
| 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: 3.65 | CX Basic pKa: 2.70 | CX LogP: 1.42 | CX LogD: -0.66 |
| Aromatic Rings: 1 | Heavy Atoms: 30 | QED Weighted: 0.29 | Np Likeness Score: -0.55 |
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):