| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2322288
Max Phase: Preclinical
Molecular Formula: C20H17BrN2O2
Molecular Weight: 397.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNCCCn1c2c(c3ccc(Br)cc3c1=O)C(=O)c1ccccc1-2
Standard InChI: InChI=1S/C20H17BrN2O2/c1-22-9-4-10-23-18-14-5-2-3-6-15(14)19(24)17(18)13-8-7-12(21)11-16(13)20(23)25/h2-3,5-8,11,22H,4,9-10H2,1H3
Standard InChI Key: GPSAPEUJBIKRMJ-UHFFFAOYSA-N
Associated Targets(Human)
Retinoid X receptor alpha 3637 Activities
Associated Targets(non-human)
COS-1 266 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 397.27 | Molecular Weight (Monoisotopic): 396.0473 | AlogP: 3.58 | #Rotatable Bonds: 4 |
| Polar Surface Area: 51.10 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.17 | CX LogP: 2.58 | CX LogD: -0.06 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.54 | Np Likeness Score: 0.05 |
References
| 1. Conda-Sheridan M, Park EJ, Beck DE, Reddy PV, Nguyen TX, Hu B, Chen L, White JJ, van Breemen RB, Pezzuto JM, Cushman M.. (2013) Design, synthesis, and biological evaluation of indenoisoquinoline rexinoids with chemopreventive potential., 56 (6): [PMID:23472886] [10.1021/jm400026k] |
Source
Source(1):