ID: ALA514739

Max Phase: Preclinical

Molecular Formula: C34H44Cl3N3O

Molecular Weight: 617.11

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCC/C=C\CCCCCCCCNC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2Cl)n1

Standard InChI:  InChI=1S/C34H44Cl3N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-38-34(41)31-26-33(27-18-20-28(35)21-19-27)40(39-31)32-23-22-29(36)25-30(32)37/h9-10,18-23,25-26H,2-8,11-17,24H2,1H3,(H,38,41)/b10-9-

Standard InChI Key:  MWGUEQHRWXAZQG-KTKRTIGZSA-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: 617.11

Molecular Weight (Monoisotopic): 615.2550

AlogP: 11.27

#Rotatable Bonds: 19

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: 12.08

CX LogD: 12.08

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.11

Np Likeness Score: -0.70

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