| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3687913
Max Phase: Preclinical
Molecular Formula: C21H16Cl2N2O3
Molecular Weight: 415.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)C[C@H](NC(=O)c1cccc(-c2ccccc2Cl)n1)c1cccc(Cl)c1
Standard InChI: InChI=1S/C21H16Cl2N2O3/c22-14-6-3-5-13(11-14)19(12-20(26)27)25-21(28)18-10-4-9-17(24-18)15-7-1-2-8-16(15)23/h1-11,19H,12H2,(H,25,28)(H,26,27)/t19-/m0/s1
Standard InChI Key: XXDNGKZSQNJBDE-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: 415.28 | Molecular Weight (Monoisotopic): 414.0538 | AlogP: 5.00 | #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: 3.94 | CX Basic pKa: 0.81 | CX LogP: 4.96 | CX LogD: 1.76 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.59 | Np Likeness Score: -1.11 |
References
| 1. (2015) Substituted 3-heteroaroylamino-propionic acid derivatives and their use as pharmaceuticals, |
Source
Source(1):