(3-fluoroazetidin-1-yl)(1-(4-(5-methyl-1,3-thiazol-2-yl)pyridin-3-yl)piperidin-4-yl)methanone

ID: ALA4547685

PubChem CID: 76284253

Max Phase: Preclinical

Molecular Formula: C18H21FN4OS

Molecular Weight: 360.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cnc(-c2ccncc2N2CCC(C(=O)N3CC(F)C3)CC2)s1

Standard InChI:  InChI=1S/C18H21FN4OS/c1-12-8-21-17(25-12)15-2-5-20-9-16(15)22-6-3-13(4-7-22)18(24)23-10-14(19)11-23/h2,5,8-9,13-14H,3-4,6-7,10-11H2,1H3

Standard InChI Key:  NGKDECHJIUPPDL-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
    9.1381   -7.9092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1381   -8.7342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9947   -6.6717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7092   -6.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4237   -6.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4237   -7.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7092   -7.9092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9947   -7.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2802   -5.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2802   -6.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5658   -6.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513   -6.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513   -5.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5658   -5.0217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8983   -7.9816    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5658   -7.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2332   -7.9816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9783   -8.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1533   -8.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6683   -9.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8526   -7.4967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0661   -6.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8630   -6.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6495   -7.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5775   -6.5008    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  3  8  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  9 14  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 15 19  1  0
 19 20  1  0
 11 16  1  0
  3 10  1  0
  1  6  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 21 24  1  0
 23 25  1  0
  1 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4547685

   US9963443, Reference Example 21

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 360.46

Molecular Weight (Monoisotopic): 360.1420

AlogP: 2.91

#Rotatable Bonds: 3

Polar Surface Area: 49.33

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.06

CX LogP: 2.00

CX LogD: 2.00

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.84

Np Likeness Score: -1.67

References

1.  (2017)  Heterocyclic compounds having cholesterol 24-hydroxylase activity, 

Source

Source(1):

• Patent Bioactivity Data