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ID: ALA2322285
Max Phase: Preclinical
Molecular Formula: C23H21BrN2O3
Molecular Weight: 453.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1c2ccccc2-c2c1c1ccc(Br)cc1c(=O)n2CCCN1CCOCC1
Standard InChI: InChI=1S/C23H21BrN2O3/c24-15-6-7-16-19(14-15)23(28)26(9-3-8-25-10-12-29-13-11-25)21-17-4-1-2-5-18(17)22(27)20(16)21/h1-2,4-7,14H,3,8-13H2
Standard InChI Key: KFIJMETWRYUUAY-UHFFFAOYSA-N
Associated Targets(Human)
Retinoid X receptor alpha 3637 Activities
DNA topoisomerase I 7553 Activities
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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: 453.34 | Molecular Weight (Monoisotopic): 452.0736 | AlogP: 3.70 | #Rotatable Bonds: 4 |
| Polar Surface Area: 51.54 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.09 | CX LogP: 2.75 | CX LogD: 2.73 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.47 | Np Likeness Score: -0.49 |
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] |
| 2. Beck DE, Abdelmalak M, Lv W, Reddy PV, Tender GS, O'Neill E, Agama K, Marchand C, Pommier Y, Cushman M.. (2015) Discovery of potent indenoisoquinoline topoisomerase I poisons lacking the 3-nitro toxicophore., 58 (9): [PMID:25909279] [10.1021/acs.jmedchem.5b00303] |
Source
Source(1):