| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4589442
Max Phase: Preclinical
Molecular Formula: C21H23ClF3N3O3
Molecular Weight: 421.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cl.NCc1cc(Oc2cccc(C(=O)N3CC4(CCOCC4)C3)c2)nc(C(F)(F)F)c1
Standard InChI: InChI=1S/C21H22F3N3O3.ClH/c22-21(23,24)17-8-14(11-25)9-18(26-17)30-16-3-1-2-15(10-16)19(28)27-12-20(13-27)4-6-29-7-5-20;/h1-3,8-10H,4-7,11-13,25H2;1H
Standard InChI Key: HAGOIKUHEYTEKN-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: 421.42 | Molecular Weight (Monoisotopic): 421.1613 | AlogP: 3.60 | #Rotatable Bonds: 4 |
| Polar Surface Area: 77.68 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.84 | CX LogP: 2.58 | CX LogD: 1.13 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.82 | Np Likeness Score: -1.26 |
References
| 1. (2017) Fluorinated lysyl oxidase-like 2 inhibitors and uses thereof, |
Source
Source(1):