ID: ALA3398240

Max Phase: Preclinical

Molecular Formula: C26H42N4O3

Molecular Weight: 458.65

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCC[C@@H](O)C/C=C\CCCCCCCCn1nnc(-c2ccc(O)c(OC)c2)n1

Standard InChI:  InChI=1S/C26H42N4O3/c1-3-4-5-13-16-23(31)17-14-11-9-7-6-8-10-12-15-20-30-28-26(27-29-30)22-18-19-24(32)25(21-22)33-2/h11,14,18-19,21,23,31-32H,3-10,12-13,15-17,20H2,1-2H3/b14-11-/t23-/m1/s1

Standard InChI Key:  SFWJFKOBLSHZGM-LKAWRWRFSA-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: 458.65

Molecular Weight (Monoisotopic): 458.3257

AlogP: 6.06

#Rotatable Bonds: 18

Polar Surface Area: 93.29

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.94

CX Basic pKa:

CX LogP: 7.22

CX LogD: 7.21

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.21

Np Likeness Score: 0.12

References

1. Del Prete D, Caprioglio D, Appendino G, Minassi A, Schiano-Moriello A, Di Marzo V, De Petrocellis L..  (2015)  Discovery of non-electrophilic capsaicinoid-type TRPA1 ligands.,  25  (5): [PMID:25666822] [10.1016/j.bmcl.2015.01.039]

Source

Source(1):

• Scientific Literature