| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4590213
Max Phase: Preclinical
Molecular Formula: C14H11F6N3O2
Molecular Weight: 253.23
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NCc1cc(-c2cccnc2)nc(C(F)(F)F)c1.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C12H10F3N3.C2HF3O2/c13-12(14,15)11-5-8(6-16)4-10(18-11)9-2-1-3-17-7-9;3-2(4,5)1(6)7/h1-5,7H,6,16H2;(H,6,7)
Standard InChI Key: SJUCTYPMEHJVMW-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: 253.23 | Molecular Weight (Monoisotopic): 253.0827 | AlogP: 2.62 | #Rotatable Bonds: 2 |
| Polar Surface Area: 51.80 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.91 | CX LogP: 1.96 | CX LogD: 0.45 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.89 | Np Likeness Score: -1.18 |
References
| 1. (2017) Fluorinated lysyl oxidase-like 2 inhibitors and uses thereof, |
Source
Source(1):