Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4249923
Max Phase: Preclinical
Molecular Formula: C29H49NO5S
Molecular Weight: 523.78
Molecule Type: Small molecule
Associated Items:
ID: ALA4249923
Max Phase: Preclinical
Molecular Formula: C29H49NO5S
Molecular Weight: 523.78
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCCCCCCCCOC(=O)CSCCC(=O)NCc1ccc(O)c(OC)c1
Standard InChI: InChI=1S/C29H49NO5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-35-29(33)24-36-21-19-28(32)30-23-25-17-18-26(31)27(22-25)34-2/h17-18,22,31H,3-16,19-21,23-24H2,1-2H3,(H,30,32)
Standard InChI Key: CDECBWUMORXGKQ-UHFFFAOYSA-N
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 523.78 | Molecular Weight (Monoisotopic): 523.3331 | AlogP: 7.16 | #Rotatable Bonds: 23 |
Polar Surface Area: 84.86 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
#RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
CX Acidic pKa: 9.93 | CX Basic pKa: | CX LogP: 7.49 | CX LogD: 7.48 |
Aromatic Rings: 1 | Heavy Atoms: 36 | QED Weighted: 0.12 | Np Likeness Score: -0.39 |
1. Schiano Moriello A, López Chinarro S, Novo Fernández O, Eras J, Amodeo P, Canela-Garayoa R, Vitale RM, Di Marzo V, De Petrocellis L.. (2018) Elongation of the Hydrophobic Chain as a Molecular Switch: Discovery of Capsaicin Derivatives and Endogenous Lipids as Potent Transient Receptor Potential Vanilloid Channel 2 Antagonists., 61 (18): [PMID:30176215] [10.1021/acs.jmedchem.8b00734] |
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