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ID: ALA3785761
Max Phase: Preclinical
Molecular Formula: C22H26O4S
Molecular Weight: 386.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)CCC(C)(C)c2cc(S(=O)(=O)c3cccc(CC(=O)O)c3)ccc21
Standard InChI: InChI=1S/C22H26O4S/c1-21(2)10-11-22(3,4)19-14-17(8-9-18(19)21)27(25,26)16-7-5-6-15(12-16)13-20(23)24/h5-9,12,14H,10-11,13H2,1-4H3,(H,23,24)
Standard InChI Key: LYYSQVHKYHHSFD-UHFFFAOYSA-N
Associated Targets(Human)
Cytochrome P450 26A1 308 Activities
Cytochrome P450 26B1 25 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: 386.51 | Molecular Weight (Monoisotopic): 386.1552 | AlogP: 4.50 | #Rotatable Bonds: 4 |
| Polar Surface Area: 71.44 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.14 | CX Basic pKa: | CX LogP: 5.19 | CX LogD: 1.74 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.84 | Np Likeness Score: -0.32 |
References
| 1. Diaz P, Huang W, Keyari CM, Buttrick B, Price L, Guilloteau N, Tripathy S, Sperandio VG, Fronczek FR, Astruc-Diaz F, Isoherranen N.. (2016) Development and Characterization of Novel and Selective Inhibitors of Cytochrome P450 CYP26A1, the Human Liver Retinoic Acid Hydroxylase., 59 (6): [PMID:26918322] [10.1021/acs.jmedchem.5b01780] |
Source
Source(1):