ID: ALA457879

Max Phase: Preclinical

Molecular Formula: C32H42Cl3N3O

Molecular Weight: 591.07

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCCCCCCCNC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2Cl)n1

Standard InChI:  InChI=1S/C32H42Cl3N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-36-32(39)29-24-31(25-16-18-26(33)19-17-25)38(37-29)30-21-20-27(34)23-28(30)35/h16-21,23-24H,2-15,22H2,1H3,(H,36,39)

Standard InChI Key:  MYQBDEHSVXOBHO-UHFFFAOYSA-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: 591.07

Molecular Weight (Monoisotopic): 589.2393

AlogP: 10.71

#Rotatable Bonds: 18

Polar Surface Area: 46.92

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 11.56

CX LogD: 11.56

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.15

Np Likeness Score: -1.00

References

1. Alvarado M, Goya P, Macías-González M, Pavón FJ, Serrano A, Jagerovic N, Elguero J, Gutiérrez-Rodríguez A, García-Granda S, Suardíaz M, Rodríguez de Fonseca F..  (2008)  Antiobesity designed multiple ligands: Synthesis of pyrazole fatty acid amides and evaluation as hypophagic agents.,  16  (23): [PMID:18952442] [10.1016/j.bmc.2008.10.023]

Source

Source(1):

• Scientific Literature