| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2448178
Max Phase: Preclinical
Molecular Formula: C14H19N
Molecular Weight: 201.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC=C=CCN(C)CCc1ccccc1
Standard InChI: InChI=1S/C14H19N/c1-3-4-8-12-15(2)13-11-14-9-6-5-7-10-14/h3,5-10H,11-13H2,1-2H3/t4-/m1/s1
Standard InChI Key: SVWZINRLXDSQFT-SCSAIBSYSA-N
Associated Targets(non-human)
Monoamine oxidase B 894 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: 201.31 | Molecular Weight (Monoisotopic): 201.1517 | AlogP: 2.89 | #Rotatable Bonds: 5 |
| Polar Surface Area: 3.24 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.39 | CX LogP: 3.56 | CX LogD: 2.53 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.66 | Np Likeness Score: -0.20 |
References
| 1. Smith RA, White RL, Krantz A.. (1988) Stereoisomers of allenic amines as inactivators of monoamine oxidase type B. Stereochemical probes of the active site., 31 (8): [PMID:3397993] [10.1021/jm00403a012] |
| 2. Smith RA, White RL, Krantz A.. (1988) Stereoisomers of allenic amines as inactivators of monoamine oxidase type B. Stereochemical probes of the active site., 31 (8): [PMID:3397993] [10.1021/jm00403a012] |
Source
Source(1):