ID: ALA5195092
Chembl Id: CHEMBL5195092
PubChem CID: 168288410
Max Phase: Preclinical
Molecular Formula: C22H27N3
Molecular Weight: 333.48
Associated Items:
Canonical SMILES: CCCCc1ccc(-c2nnc(C)n2-c2ccc(C(C)C)cc2)cc1
Standard InChI: InChI=1S/C22H27N3/c1-5-6-7-18-8-10-20(11-9-18)22-24-23-17(4)25(22)21-14-12-19(13-15-21)16(2)3/h8-16H,5-7H2,1-4H3
Standard InChI Key: UNQDGOOXRLOBDR-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 333.48 | Molecular Weight (Monoisotopic): 333.2205 | AlogP: 5.71 | #Rotatable Bonds: 6 |
| Polar Surface Area: 30.71 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.33 | CX LogP: 6.02 | CX LogD: 6.02 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.58 | Np Likeness Score: -1.21 |
| 1. Hafez N, Modather El-Awadly Z, Arafa RK.. (2022) UCH-L3 structure and function: Insights about a promising drug target., 227 [PMID:34752952] [10.1016/j.ejmech.2021.113970] |
Source(1):
