| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4591483
Max Phase: Preclinical
Molecular Formula: C19H20ClF4N3O5S
Molecular Weight: 477.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CS(=O)(=O)O[C@@H]1CN(C(=O)c2cccc(Oc3cc(CN)cc(C(F)(F)F)n3)c2)C[C@H]1F.Cl
Standard InChI: InChI=1S/C19H19F4N3O5S.ClH/c1-32(28,29)31-15-10-26(9-14(15)20)18(27)12-3-2-4-13(7-12)30-17-6-11(8-24)5-16(25-17)19(21,22)23;/h2-7,14-15H,8-10,24H2,1H3;1H/t14-,15-;/m1./s1
Standard InChI Key: YBHHJBSPWVQUHJ-CTHHTMFSSA-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: 477.44 | Molecular Weight (Monoisotopic): 477.0982 | AlogP: 2.49 | #Rotatable Bonds: 6 |
| Polar Surface Area: 111.82 | Molecular Species: BASE | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.84 | CX LogP: 1.93 | CX LogD: 0.49 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.50 | Np Likeness Score: -1.06 |
References
| 1. (2017) Fluorinated lysyl oxidase-like 2 inhibitors and uses thereof, |
Source
Source(1):