| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3785701
Max Phase: Preclinical
Molecular Formula: C26H30O2S2
Molecular Weight: 438.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)CCC(C)(C)c2cc(C3(c4ccc(/C=C/C(=O)O)cc4)SCCS3)ccc21
Standard InChI: InChI=1S/C26H30O2S2/c1-24(2)13-14-25(3,4)22-17-20(10-11-21(22)24)26(29-15-16-30-26)19-8-5-18(6-9-19)7-12-23(27)28/h5-12,17H,13-16H2,1-4H3,(H,27,28)/b12-7+
Standard InChI Key: XMAZZFRPGGTZPU-KPKJPENVSA-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 |
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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: 438.66 | Molecular Weight (Monoisotopic): 438.1687 | AlogP: 6.81 | #Rotatable Bonds: 4 |
| Polar Surface Area: 37.30 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.67 | CX Basic pKa: | CX LogP: 7.76 | CX LogD: 4.44 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.53 | Np Likeness Score: 0.46 |
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):