ID: ALA66359

Max Phase: Preclinical

Molecular Formula: C22H33FN2O2

Molecular Weight: 376.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=CCN(C)CCCCCCOC1CCN(C(=O)c2ccc(F)cc2)CC1

Standard InChI:  InChI=1S/C22H33FN2O2/c1-3-14-24(2)15-6-4-5-7-18-27-21-12-16-25(17-13-21)22(26)19-8-10-20(23)11-9-19/h3,8-11,21H,1,4-7,12-18H2,2H3

Standard InChI Key:  WNSWHJDIWSRBGI-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: 376.52

Molecular Weight (Monoisotopic): 376.2526

AlogP: 4.13

#Rotatable Bonds: 11

Polar Surface Area: 32.78

Molecular Species: BASE

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.42

CX LogP: 3.59

CX LogD: 1.58

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.43

Np Likeness Score: -1.22

References

1. Lenhart A, Reinert DJ, Aebi JD, Dehmlow H, Morand OH, Schulz GE..  (2003)  Binding structures and potencies of oxidosqualene cyclase inhibitors with the homologous squalene-hopene cyclase.,  46  (11): [PMID:12747780] [10.1021/jm0211218]

2. Caron G, Ermondi G..  (2007)  Influence of conformation on GRIND-based three-dimensional quantitative structure-activity relationship (3D-QSAR).,  50  (20): [PMID:17760433] [10.1021/jm0704651]

3. Ermondi G, Caron G..  (2008)  GRIND-based 3D-QSAR to predict inhibitory activity for similar enzymes, OSC and SHC.,  43  (7): [PMID:17981368] [10.1016/j.ejmech.2007.09.019]

Source

Source(1):

• Scientific Literature