| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4593145
Max Phase: Preclinical
Molecular Formula: C21H16F6N2O4
Molecular Weight: 360.34
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NCc1cc(Oc2cccc(Oc3ccccc3)c2)nc(C(F)(F)F)c1.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C19H15F3N2O2.C2HF3O2/c20-19(21,22)17-9-13(12-23)10-18(24-17)26-16-8-4-7-15(11-16)25-14-5-2-1-3-6-14;3-2(4,5)1(6)7/h1-11H,12,23H2;(H,6,7)
Standard InChI Key: FBJAKMYOWVYNMC-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: 360.34 | Molecular Weight (Monoisotopic): 360.1086 | AlogP: 5.14 | #Rotatable Bonds: 5 |
| Polar Surface Area: 57.37 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.84 | CX LogP: 4.74 | CX LogD: 3.30 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.68 | Np Likeness Score: -0.96 |
References
| 1. (2017) Fluorinated lysyl oxidase-like 2 inhibitors and uses thereof, |
Source
Source(1):