| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1900714
Max Phase: Preclinical
Molecular Formula: C21H23N
Molecular Weight: 289.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)CN(C)c1ccc(/C=C2\C=Cc3ccccc32)cc1
Standard InChI: InChI=1S/C21H23N/c1-16(2)15-22(3)20-12-8-17(9-13-20)14-19-11-10-18-6-4-5-7-21(18)19/h4-14,16H,15H2,1-3H3/b19-14+
Standard InChI Key: PJQCJAYMLUWRGE-XMHGGMMESA-N
Associated Targets(Human)
HepG2 (196354 Activities)
ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 289.42 | Molecular Weight (Monoisotopic): 289.1830 | AlogP: 5.35 | #Rotatable Bonds: 4 |
| Polar Surface Area: 3.24 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 5.46 | CX LogP: 5.74 | CX LogD: 5.73 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.73 | Np Likeness Score: -0.51 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):