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ID: ALA3287838
Max Phase: Preclinical
Molecular Formula: C30H20ClNO3
Molecular Weight: 477.95
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc(NC(=O)c2ccc3c(-c4ccccc4)ccc(-c4ccccc4)c3c2)c(Cl)c1
Standard InChI: InChI=1S/C30H20ClNO3/c31-27-18-22(30(34)35)12-16-28(27)32-29(33)21-11-13-25-23(19-7-3-1-4-8-19)14-15-24(26(25)17-21)20-9-5-2-6-10-20/h1-18H,(H,32,33)(H,34,35)
Standard InChI Key: BLSRFKXIRXZLSV-UHFFFAOYSA-N
Associated Targets(non-human)
Retinoic acid receptor beta 93 Activities
Retinoic acid receptor gamma 95 Activities
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Retinoic acid receptor alpha 153 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: 477.95 | Molecular Weight (Monoisotopic): 477.1132 | AlogP: 7.78 | #Rotatable Bonds: 5 |
| Polar Surface Area: 66.40 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.00 | CX Basic pKa: | CX LogP: 7.61 | CX LogD: 4.45 |
| Aromatic Rings: 5 | Heavy Atoms: 35 | QED Weighted: 0.27 | Np Likeness Score: -0.68 |
References
| 1. Martínez C, Lieb M, Alvarez S, Rodríguez-Barrios F, Alvarez R, Khanwalkar H, Gronemeyer H, de Lera AR.. (2014) Dual RXR Agonists and RAR Antagonists Based on the Stilbene Retinoid Scaffold., 5 (5): [PMID:24900875] [10.1021/ml400521f] |
Source
Source(1):