| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4590296
Max Phase: Preclinical
Molecular Formula: C20H20ClF3N4O2
Molecular Weight: 404.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(=O)n(Cc2cc(CN)cc(C(F)(F)F)n2)c(=O)n1Cc1ccccc1.Cl
Standard InChI: InChI=1S/C20H19F3N4O2.ClH/c1-13-7-18(28)27(19(29)26(13)11-14-5-3-2-4-6-14)12-16-8-15(10-24)9-17(25-16)20(21,22)23;/h2-9H,10-12,24H2,1H3;1H
Standard InChI Key: XPUFAEPJZXWJBY-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: 404.39 | Molecular Weight (Monoisotopic): 404.1460 | AlogP: 2.29 | #Rotatable Bonds: 5 |
| Polar Surface Area: 82.91 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.91 | CX LogP: 2.50 | CX LogD: 0.99 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.71 | Np Likeness Score: -1.29 |
References
| 1. (2017) Fluorinated lysyl oxidase-like 2 inhibitors and uses thereof, |
Source
Source(1):