| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4587941
Max Phase: Preclinical
Molecular Formula: C22H23N5O4
Molecular Weight: 361.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(=O)O.COc1ccc(Cn2ccc3cc(Oc4cc(CN)ncn4)ccc32)cn1
Standard InChI: InChI=1S/C20H19N5O2.C2H4O2/c1-26-19-5-2-14(11-22-19)12-25-7-6-15-8-17(3-4-18(15)25)27-20-9-16(10-21)23-13-24-20;1-2(3)4/h2-9,11,13H,10,12,21H2,1H3;1H3,(H,3,4)
Standard InChI Key: QQRTUIFPESXJJJ-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: 361.40 | Molecular Weight (Monoisotopic): 361.1539 | AlogP: 3.13 | #Rotatable Bonds: 6 |
| Polar Surface Area: 88.08 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.07 | CX LogP: 2.62 | CX LogD: 1.87 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.57 | Np Likeness Score: -1.47 |
References
| 1. (2018) Lysyl oxidase-like 2 inhibitors and uses thereof, |
Source
Source(1):