ID: ALA4250638

Max Phase: Preclinical

Molecular Formula: C29H49NO4S

Molecular Weight: 507.78

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCC[C@@H](O)C/C=C\CCCCCCCCSCCC(=O)NCc1ccc(O)c(OC)c1

Standard InChI:  InChI=1S/C29H49NO4S/c1-3-4-5-13-16-26(31)17-14-11-9-7-6-8-10-12-15-21-35-22-20-29(33)30-24-25-18-19-27(32)28(23-25)34-2/h11,14,18-19,23,26,31-32H,3-10,12-13,15-17,20-22,24H2,1-2H3,(H,30,33)/b14-11-/t26-/m1/s1

Standard InChI Key:  BYPVHPLICTVSGJ-RDQNCKLBSA-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: 507.78

Molecular Weight (Monoisotopic): 507.3382

AlogP: 7.15

#Rotatable Bonds: 22

Polar Surface Area: 78.79

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.93

CX Basic pKa:

CX LogP: 7.21

CX LogD: 7.21

Aromatic Rings: 1

Heavy Atoms: 35

QED Weighted: 0.11

Np Likeness Score: 0.45

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