| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4587415
Max Phase: Preclinical
Molecular Formula: C19H20ClF3N4O3
Molecular Weight: 408.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cl.NCc1cc(Oc2cccc(C(=O)NCC3CCC(=O)N3)c2)nc(C(F)(F)F)c1
Standard InChI: InChI=1S/C19H19F3N4O3.ClH/c20-19(21,22)15-6-11(9-23)7-17(26-15)29-14-3-1-2-12(8-14)18(28)24-10-13-4-5-16(27)25-13;/h1-3,6-8,13H,4-5,9-10,23H2,(H,24,28)(H,25,27);1H
Standard InChI Key: YEHNOHITAPAZIM-UHFFFAOYSA-N
Associated Targets(Human)
Lysyl oxidase homolog 2 834 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 408.38 | Molecular Weight (Monoisotopic): 408.1409 | AlogP: 2.36 | #Rotatable Bonds: 6 |
| Polar Surface Area: 106.34 | Molecular Species: BASE | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.38 | CX Basic pKa: 8.84 | CX LogP: 1.62 | CX LogD: 0.18 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.68 | Np Likeness Score: -1.08 |
References
| 1. (2017) Fluorinated lysyl oxidase-like 2 inhibitors and uses thereof, |
Source
Source(1):