| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2398119
Max Phase: Preclinical
Molecular Formula: C13H16N2O
Molecular Weight: 216.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(NC(=O)C2=CCC(N)C2)cc1
Standard InChI: InChI=1S/C13H16N2O/c1-9-2-6-12(7-3-9)15-13(16)10-4-5-11(14)8-10/h2-4,6-7,11H,5,8,14H2,1H3,(H,15,16)
Standard InChI Key: HMXUEXXWLVRFIV-UHFFFAOYSA-N
Associated Targets(Human)
GABA receptor rho-1 subunit 233 Activities
GABA-B receptor 281 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
GABA-A receptor; alpha-1/beta-2/gamma-2 1171 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 216.28 | Molecular Weight (Monoisotopic): 216.1263 | AlogP: 1.98 | #Rotatable Bonds: 2 |
| Polar Surface Area: 55.12 | Molecular Species: BASE | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.15 | CX LogP: 1.75 | CX LogD: -0.82 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.79 | Np Likeness Score: -0.64 |
References
| 1. Locock KE, Yamamoto I, Tran P, Hanrahan JR, Chebib M, Johnston GA, Allan RD.. (2013) Γ-aminobutyric acid(C) (GABAC) selective antagonists derived from the bioisosteric modification of 4-aminocyclopent-1-enecarboxylic acid: amides and hydroxamates., 56 (13): [PMID:23755849] [10.1021/jm4006548] |
Source
Source(1):