ID: ALA4250167

Max Phase: Preclinical

Molecular Formula: C31H51F3N2O5S

Molecular Weight: 506.80

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCC/C=C\CCCCCCCCSC[C@H](N)C(=O)NCc1ccc(O)c(OC)c1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C29H50N2O3S.C2HF3O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-35-24-26(30)29(33)31-23-25-19-20-27(32)28(22-25)34-2;3-2(4,5)1(6)7/h10-11,19-20,22,26,32H,3-9,12-18,21,23-24,30H2,1-2H3,(H,31,33);(H,6,7)/b11-10-;/t26-;/m0./s1

Standard InChI Key:  BJWYSGFBMFHXMA-ZDAHPACKSA-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: 506.80

Molecular Weight (Monoisotopic): 506.3542

AlogP: 7.12

#Rotatable Bonds: 22

Polar Surface Area: 84.58

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.93

CX Basic pKa: 8.05

CX LogP: 7.52

CX LogD: 6.87

Aromatic Rings: 1

Heavy Atoms: 35

QED Weighted: 0.12

Np Likeness Score: 0.29

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