| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA98579
Max Phase: Preclinical
Molecular Formula: C9H15NO2
Molecular Weight: 169.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CC=C(CCC(=O)O)CC1
Standard InChI: InChI=1S/C9H15NO2/c1-10-6-4-8(5-7-10)2-3-9(11)12/h4H,2-3,5-7H2,1H3,(H,11,12)
Standard InChI Key: DTWUHXISNLMROF-UHFFFAOYSA-N
Associated Targets(Human)
Monoamine oxidase 395 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: 169.22 | Molecular Weight (Monoisotopic): 169.1103 | AlogP: 1.11 | #Rotatable Bonds: 3 |
| Polar Surface Area: 40.54 | Molecular Species: ZWITTERION | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.59 | CX Basic pKa: 8.91 | CX LogP: -2.08 | CX LogD: -2.08 |
| Aromatic Rings: 0 | Heavy Atoms: 12 | QED Weighted: 0.64 | Np Likeness Score: 0.47 |
References
| 1. Good AC, Peterson SJ, Richards WG.. (1993) QSAR's from similarity matrices. Technique validation and application in the comparison of different similarity evaluation methods., 36 (20): [PMID:8411009] [10.1021/jm00072a012] |
Source
Source(1):