| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4586785
Max Phase: Preclinical
Molecular Formula: C19H17F6N3O5
Molecular Weight: 367.33
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NCc1cc(Oc2cccc(C(=O)NC3COC3)c2)nc(C(F)(F)F)c1.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C17H16F3N3O3.C2HF3O2/c18-17(19,20)14-4-10(7-21)5-15(23-14)26-13-3-1-2-11(6-13)16(24)22-12-8-25-9-12;3-2(4,5)1(6)7/h1-6,12H,7-9,21H2,(H,22,24);(H,6,7)
Standard InChI Key: ZZBQUBOUKHLKGY-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: 367.33 | Molecular Weight (Monoisotopic): 367.1144 | AlogP: 2.48 | #Rotatable Bonds: 5 |
| Polar Surface Area: 86.47 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.84 | CX LogP: 2.16 | CX LogD: 0.71 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.85 | Np Likeness Score: -1.29 |
References
| 1. (2017) Fluorinated lysyl oxidase-like 2 inhibitors and uses thereof, |
Source
Source(1):