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ID: ALA3957342
Max Phase: Preclinical
Molecular Formula: C31H37NO5
Molecular Weight: 503.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(C(C)=O)c1ccc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCCCCO)cc1C(C)(C)C
Standard InChI: InChI=1S/C31H37NO5/c1-6-32(21(2)34)28-15-13-25(20-27(28)31(3,4)5)26-19-24(14-16-29(26)37-18-8-7-17-33)22-9-11-23(12-10-22)30(35)36/h9-16,19-20,33H,6-8,17-18H2,1-5H3,(H,35,36)
Standard InChI Key: LRWOHFGXGXXCBZ-UHFFFAOYSA-N
Associated Targets(Human)
Retinoic acid receptor beta 1232 Activities
Retinoic acid receptor alpha 1324 Activities
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Retinoic acid receptor gamma 1154 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: 503.64 | Molecular Weight (Monoisotopic): 503.2672 | AlogP: 6.54 | #Rotatable Bonds: 10 |
| Polar Surface Area: 87.07 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.08 | CX Basic pKa: | CX LogP: 5.66 | CX LogD: 2.55 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.31 | Np Likeness Score: -0.37 |
References
| 1. (2008) Novel ligands that modulate RAR receptors and pharmaceutical/cosmetic compositions comprised thereof, |
Source
Source(1):