ID: ALA501616

Max Phase: Preclinical

Molecular Formula: C35H46Cl3N3O

Molecular Weight: 631.13

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCC/C=C\CCCCCCCCNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C

Standard InChI:  InChI=1S/C35H46Cl3N3O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-39-35(42)33-27(2)34(28-19-21-29(36)22-20-28)41(40-33)32-24-23-30(37)26-31(32)38/h10-11,19-24,26H,3-9,12-18,25H2,1-2H3,(H,39,42)/b11-10-

Standard InChI Key:  NKEFVSDMFBNDPK-KHPPLWFESA-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: 631.13

Molecular Weight (Monoisotopic): 629.2706

AlogP: 11.58

#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: 12.60

CX LogD: 12.60

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.11

Np Likeness Score: -0.63

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