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ID: ALA114640
Max Phase: Preclinical
Molecular Formula: C23H29N3O2
Molecular Weight: 379.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)CCC(C)(C)c2cc(N(CC3CC3)c3ncc(C(=O)O)cn3)ccc21
Standard InChI: InChI=1S/C23H29N3O2/c1-22(2)9-10-23(3,4)19-11-17(7-8-18(19)22)26(14-15-5-6-15)21-24-12-16(13-25-21)20(27)28/h7-8,11-13,15H,5-6,9-10,14H2,1-4H3,(H,27,28)
Standard InChI Key: IONNZWGEVFITGF-UHFFFAOYSA-N
Associated Targets(Human)
HL-60 (67320 Activities)
RXRA Tclin Retinoid X receptor alpha (3637 Activities)
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RXRB Tclin Retinoid X receptor beta (726 Activities)
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RXRG Tclin Retinoid X receptor gamma (646 Activities)
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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: 379.50 | Molecular Weight (Monoisotopic): 379.2260 | AlogP: 5.07 | #Rotatable Bonds: 5 |
| Polar Surface Area: 66.32 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.89 | CX Basic pKa: 0.02 | CX LogP: 5.46 | CX LogD: 2.24 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.79 | Np Likeness Score: -0.23 |
References
| 1. Takahashi B, Ohta K, Kawachi E, Fukasawa H, Hashimoto Y, Kagechika H.. (2002) Novel retinoid X receptor antagonists: specific inhibition of retinoid synergism in RXR-RAR heterodimer actions., 45 (16): [PMID:12139443] [10.1021/jm0255320] |
| 2. Willems S, Zaienne D, Merk D.. (2021) Targeting Nuclear Receptors in Neurodegeneration and Neuroinflammation., 64 (14.0): [PMID:34251209] [10.1021/acs.jmedchem.1c00186] |
Source
Source(1):