| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2115363
Max Phase: Preclinical
Molecular Formula: C16H21N
Molecular Weight: 227.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC=C=CCN(C)[C@@H]1CCCc2ccccc21
Standard InChI: InChI=1S/C16H21N/c1-3-4-7-13-17(2)16-12-8-10-14-9-5-6-11-15(14)16/h3,5-7,9,11,16H,8,10,12-13H2,1-2H3/t4?,16-/m1/s1
Standard InChI Key: WTDLQMOJUSRDRW-QDYDJEJISA-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: 227.35 | Molecular Weight (Monoisotopic): 227.1674 | AlogP: 3.73 | #Rotatable Bonds: 3 |
| Polar Surface Area: 3.24 | Molecular Species: BASE | HBA: 1 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.59 | CX LogP: 4.26 | CX LogD: 3.04 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.71 | Np Likeness Score: -0.18 |
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):