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ID: ALA4874191
Max Phase: Preclinical
Molecular Formula: C18H13Cl2NO3
Molecular Weight: 362.21
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)CCc1nc(-c2ccccc2)c(-c2cc(Cl)cc(Cl)c2)o1
Standard InChI: InChI=1S/C18H13Cl2NO3/c19-13-8-12(9-14(20)10-13)18-17(11-4-2-1-3-5-11)21-15(24-18)6-7-16(22)23/h1-5,8-10H,6-7H2,(H,22,23)
Standard InChI Key: MNBKLGOJIXFSTI-UHFFFAOYSA-N
Associated Targets(Human)
Retinoid X receptor alpha 3637 Activities
Retinoid X receptor beta 726 Activities
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Retinoid X receptor gamma 646 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 362.21 | Molecular Weight (Monoisotopic): 361.0272 | AlogP: 5.33 | #Rotatable Bonds: 5 |
| Polar Surface Area: 63.33 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.68 | CX Basic pKa: | CX LogP: 4.67 | CX LogD: 2.01 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.67 | Np Likeness Score: -0.56 |
References
| 1. Schierle S, Chaikuad A, Lillich FF, Ni X, Woltersdorf S, Schallmayer E, Renelt B, Ronchetti R, Knapp S, Proschak E, Merk D.. (2021) Oxaprozin Analogues as Selective RXR Agonists with Superior Properties and Pharmacokinetics., 64 (8.0): [PMID:33793232] [10.1021/acs.jmedchem.1c00235] |
Source
Source(1):