| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4587145
Max Phase: Preclinical
Molecular Formula: C18H20ClF3N4O3
Molecular Weight: 396.37
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cl.NCc1cc(Oc2cccc(C(=O)N3CCC(O)(C(F)(F)F)CC3)c2)ncn1
Standard InChI: InChI=1S/C18H19F3N4O3.ClH/c19-18(20,21)17(27)4-6-25(7-5-17)16(26)12-2-1-3-14(8-12)28-15-9-13(10-22)23-11-24-15;/h1-3,8-9,11,27H,4-7,10,22H2;1H
Standard InChI Key: SPVGKSJFFUFURL-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: 396.37 | Molecular Weight (Monoisotopic): 396.1409 | AlogP: 2.26 | #Rotatable Bonds: 4 |
| Polar Surface Area: 101.57 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.17 | CX Basic pKa: 8.06 | CX LogP: 0.85 | CX LogD: 0.10 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.82 | Np Likeness Score: -1.07 |
References
| 1. (2018) Lysyl oxidase-like 2 inhibitors and uses thereof, |
Source
Source(1):