| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1185123
Max Phase: Preclinical
Molecular Formula: C22H22N2O2
Molecular Weight: 346.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NCCCCCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2
Standard InChI: InChI=1S/C22H22N2O2/c23-13-7-1-2-8-14-24-20-16-10-4-5-11-17(16)21(25)19(20)15-9-3-6-12-18(15)22(24)26/h3-6,9-12H,1-2,7-8,13-14,23H2
Standard InChI Key: FDRCPKDOFXMKBN-UHFFFAOYSA-N
Associated Targets(Human)
Vitamin D receptor 26531 Activities
Retinoid X receptor alpha 3637 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 346.43 | Molecular Weight (Monoisotopic): 346.1681 | AlogP: 3.73 | #Rotatable Bonds: 6 |
| Polar Surface Area: 65.09 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.21 | CX LogP: 2.79 | CX LogD: 0.18 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.54 | Np Likeness Score: 0.15 |
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):