ID: ALA4250772

Max Phase: Preclinical

Molecular Formula: C37H55NO5Se

Molecular Weight: 672.81

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCC[C@H](C/C=C\CCCCCCCC[Se]CCC(=O)NCc1ccc(O)c(OC)c1)OC(=O)Cc1ccccc1

Standard InChI:  InChI=1S/C37H55NO5Se/c1-3-4-5-16-21-33(43-37(41)29-31-19-14-13-15-20-31)22-17-11-9-7-6-8-10-12-18-26-44-27-25-36(40)38-30-32-23-24-34(39)35(28-32)42-2/h11,13-15,17,19-20,23-24,28,33,39H,3-10,12,16,18,21-22,25-27,29-30H2,1-2H3,(H,38,40)/b17-11-/t33-/m1/s1

Standard InChI Key:  UPGMZQZKUFOBIP-VGZWYPQQSA-N

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

Properties

Molecular Weight: 672.81

Molecular Weight (Monoisotopic): 673.3245

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

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

Source(1):

• Scientific Literature