| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2259931
Max Phase: Preclinical
Molecular Formula: C16H26N2O
Molecular Weight: 262.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(CC(O)c1ccccc1)CC1CCCCN1C
Standard InChI: InChI=1S/C16H26N2O/c1-17(12-15-10-6-7-11-18(15)2)13-16(19)14-8-4-3-5-9-14/h3-5,8-9,15-16,19H,6-7,10-13H2,1-2H3
Standard InChI Key: BSUBMDLVQJXAJM-UHFFFAOYSA-N
Associated Targets(non-human)
Probable L-lysine-epsilon aminotransferase 60 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: 262.40 | Molecular Weight (Monoisotopic): 262.2045 | AlogP: 2.14 | #Rotatable Bonds: 5 |
| Polar Surface Area: 26.71 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.00 | CX LogP: 2.21 | CX LogD: 0.61 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.88 | Np Likeness Score: -0.65 |
References
| 1. Dube D, Tripathi SM, Ramachandran R. (2008) Identification of in vitro inhibitors of Mycobacterium tuberculosis Lysine -aminotransferase by pharmacophore mapping and three-dimensional flexible searches, 17 (2): [10.1007/s00044-007-9048-1] |
Source
Source(1):