| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4591468
Max Phase: Preclinical
Molecular Formula: C24H19ClF3N3O4
Molecular Weight: 469.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(=O)oc2cc(NC(=O)c3cccc(Oc4cc(CN)cc(C(F)(F)F)n4)c3)ccc12.Cl
Standard InChI: InChI=1S/C24H18F3N3O4.ClH/c1-13-7-22(31)34-19-11-16(5-6-18(13)19)29-23(32)15-3-2-4-17(10-15)33-21-9-14(12-28)8-20(30-21)24(25,26)27;/h2-11H,12,28H2,1H3,(H,29,32);1H
Standard InChI Key: KFYYXXDLPNNDIC-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: 469.42 | Molecular Weight (Monoisotopic): 469.1249 | AlogP: 5.02 | #Rotatable Bonds: 5 |
| Polar Surface Area: 107.45 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.84 | CX LogP: 4.44 | CX LogD: 3.00 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.40 | Np Likeness Score: -1.32 |
References
| 1. (2017) Fluorinated lysyl oxidase-like 2 inhibitors and uses thereof, |
Source
Source(1):