| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3787691
Max Phase: Preclinical
Molecular Formula: C23H27NO4
Molecular Weight: 381.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)CCC(C)(C)c2cc(/C(COc3ccc(C(=O)O)cc3)=N/O)ccc21
Standard InChI: InChI=1S/C23H27NO4/c1-22(2)11-12-23(3,4)19-13-16(7-10-18(19)22)20(24-27)14-28-17-8-5-15(6-9-17)21(25)26/h5-10,13,27H,11-12,14H2,1-4H3,(H,25,26)/b24-20+
Standard InChI Key: JXRXCNLMYXMJBB-HIXSDJFHSA-N
Associated Targets(Human)
Cytochrome P450 26B1 25 Activities
Cytochrome P450 26A1 308 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 381.47 | Molecular Weight (Monoisotopic): 381.1940 | AlogP: 4.99 | #Rotatable Bonds: 5 |
| Polar Surface Area: 79.12 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.32 | CX Basic pKa: 1.85 | CX LogP: 5.34 | CX LogD: 0.77 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.43 | Np Likeness Score: 0.02 |
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):