| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3639867
Max Phase: Preclinical
Molecular Formula: C22H16ClF3N2O3
Molecular Weight: 448.83
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)C[C@H](NC(=O)c1cccc(-c2ccccc2Cl)n1)c1ccc(C(F)(F)F)cc1
Standard InChI: InChI=1S/C22H16ClF3N2O3/c23-16-5-2-1-4-15(16)17-6-3-7-18(27-17)21(31)28-19(12-20(29)30)13-8-10-14(11-9-13)22(24,25)26/h1-11,19H,12H2,(H,28,31)(H,29,30)/t19-/m0/s1
Standard InChI Key: NGZKGEZNGUGLJE-IBGZPJMESA-N
Associated Targets(Human)
Lysosomal protective protein 919 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 448.83 | Molecular Weight (Monoisotopic): 448.0802 | AlogP: 5.37 | #Rotatable Bonds: 6 |
| Polar Surface Area: 79.29 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.16 | CX Basic pKa: 0.81 | CX LogP: 5.23 | CX LogD: 2.17 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.53 | Np Likeness Score: -1.15 |
References
| 1. (2015) Substituted 3-heteroaroylamino-propionic acid derivatives and their use as pharmaceuticals, |
Source
Source(1):