ID: ALA4249923

Max Phase: Preclinical

Molecular Formula: C29H49NO5S

Molecular Weight: 523.78

Molecule Type: Small molecule

Associated Items:

Representations

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

Associated Targets(non-human)

Transient receptor potential cation channel subfamily V member 2 148 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 523.78Molecular Weight (Monoisotopic): 523.3331AlogP: 7.16#Rotatable Bonds: 23
Polar Surface Area: 84.86Molecular Species: NEUTRALHBA: 6HBD: 2
#RO5 Violations: 2HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): 2
CX Acidic pKa: 9.93CX Basic pKa: CX LogP: 7.49CX LogD: 7.48
Aromatic Rings: 1Heavy Atoms: 36QED Weighted: 0.12Np Likeness Score: -0.39

References

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]

Source