ID: ALA4240986

Max Phase: Preclinical

Molecular Formula: C26H41NO4

Molecular Weight: 431.62

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCC(=O)C/C=C/CCCCCCCC(=O)NCc1ccc(O)c(OC)c1

Standard InChI:  InChI=1S/C26H41NO4/c1-3-4-5-12-15-23(28)16-13-10-8-6-7-9-11-14-17-26(30)27-21-22-18-19-24(29)25(20-22)31-2/h10,13,18-20,29H,3-9,11-12,14-17,21H2,1-2H3,(H,27,30)/b13-10+

Standard InChI Key:  AVNMHHGKFSBVDT-JLHYYAGUSA-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: 431.62

Molecular Weight (Monoisotopic): 431.3036

AlogP: 6.23

#Rotatable Bonds: 18

Polar Surface Area: 75.63

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.93

CX Basic pKa:

CX LogP: 6.28

CX LogD: 6.28

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.21

Np Likeness Score: 0.65

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