| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3687920
Max Phase: Preclinical
Molecular Formula: C21H15Cl3N2O3
Molecular Weight: 449.72
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)C[C@H](NC(=O)c1cccc(-c2ccccc2Cl)n1)c1cccc(Cl)c1Cl
Standard InChI: InChI=1S/C21H15Cl3N2O3/c22-14-7-2-1-5-12(14)16-9-4-10-17(25-16)21(29)26-18(11-19(27)28)13-6-3-8-15(23)20(13)24/h1-10,18H,11H2,(H,26,29)(H,27,28)/t18-/m0/s1
Standard InChI Key: RPRPLSCIZDYOQV-SFHVURJKSA-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: 449.72 | Molecular Weight (Monoisotopic): 448.0148 | AlogP: 5.65 | #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: 3.83 | CX Basic pKa: 0.81 | CX LogP: 5.56 | CX LogD: 2.31 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.51 | Np Likeness Score: -1.00 |
References
| 1. (2015) Substituted 3-heteroaroylamino-propionic acid derivatives and their use as pharmaceuticals, |
Source
Source(1):