ID: ALA3398241

Max Phase: Preclinical

Molecular Formula: C34H48N4O4

Molecular Weight: 576.78

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCC[C@H](C/C=C\CCCCCCCCn1nnc(-c2ccc(O)c(OC)c2)n1)OC(=O)Cc1ccccc1

Standard InChI:  InChI=1S/C34H48N4O4/c1-3-4-5-16-21-30(42-33(40)26-28-19-14-13-15-20-28)22-17-11-9-7-6-8-10-12-18-25-38-36-34(35-37-38)29-23-24-31(39)32(27-29)41-2/h11,13-15,17,19-20,23-24,27,30,39H,3-10,12,16,18,21-22,25-26H2,1-2H3/b17-11-/t30-/m1/s1

Standard InChI Key:  ZOVOMAXKXHRPNX-JUBZNYLCSA-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: 576.78

Molecular Weight (Monoisotopic): 576.3676

AlogP: 7.86

#Rotatable Bonds: 21

Polar Surface Area: 99.36

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.94

CX Basic pKa:

CX LogP: 9.44

CX LogD: 9.42

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.08

Np Likeness Score: 0.06

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