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ID: ALA3425830
Max Phase: Preclinical
Molecular Formula: C21H27FN2O3
Molecular Weight: 374.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(c1ccc(OCC(C)C[18F])c(C(C)C)c1)c1ccc(C(=O)O)cn1
Standard InChI: InChI=1S/C21H27FN2O3/c1-5-24(20-9-6-16(12-23-20)21(25)26)17-7-8-19(18(10-17)14(2)3)27-13-15(4)11-22/h6-10,12,14-15H,5,11,13H2,1-4H3,(H,25,26)/i22-1
Standard InChI Key: GZUNYNSCGWSKRA-KVTPGWOSSA-N
Associated Targets(non-human)
Kidney 1278 Activities
Stomach 551 Activities
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Liver 8163 Activities
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Duodenum 21 Activities
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Heart 1016 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: 374.46 | Molecular Weight (Monoisotopic): 374.2006 | AlogP: 5.05 | #Rotatable Bonds: 9 |
| Polar Surface Area: 62.66 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 2.91 | CX Basic pKa: 4.41 | CX LogP: 4.11 | CX LogD: 1.61 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.67 | Np Likeness Score: -0.75 |
References
| 1. Kobayashi T, Furusawa Y, Yamada S, Akehi M, Takenaka F, Sasaki T, Akahoshi A, Hanada T, Matsuura E, Hirano H, Tai A, Kakuta H.. (2015) Positron emission tomography to elucidate pharmacokinetic differences of regioisomeric retinoid x receptor agonists., 6 (3): [PMID:25815156] [10.1021/ml500511m] |
Source
Source(1):