(5-(6-(4-(Trifluoromethyl)-4-(4-(trifluoromethyl)phenyl)piperidin-1-yl)pyridazin-3-yl)-1,3,4-oxadiazol-2-yl)methanol

ID: ALA4086275

Cas Number: 1809151-56-1

PubChem CID: 124192339

Product Number: T647243, Order Now?

Max Phase: Preclinical

Molecular Formula: C20H17F6N5O2

Molecular Weight: 473.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  OCc1nnc(-c2ccc(N3CCC(c4ccc(C(F)(F)F)cc4)(C(F)(F)F)CC3)nn2)o1

Standard InChI:  InChI=1S/C20H17F6N5O2/c21-19(22,23)13-3-1-12(2-4-13)18(20(24,25)26)7-9-31(10-8-18)15-6-5-14(27-28-15)17-30-29-16(11-32)33-17/h1-6,32H,7-11H2

Standard InChI Key:  TVGUBMHUHTULAD-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
   11.6477   -8.3420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6477   -7.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3621   -7.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0806   -7.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0806   -8.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3621   -8.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3617   -6.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8933   -7.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4248   -7.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2375   -7.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9871   -8.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1743   -8.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9333   -8.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9333   -9.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2190   -9.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5004   -9.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5004   -8.7536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2190   -8.3420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0332   -9.6560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4771  -10.2716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8928  -10.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7014  -10.8187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7860   -9.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5560  -11.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7354  -11.8257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3289   -8.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5185   -7.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1721   -6.5918    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.8311   -6.1072    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.5718   -5.9377    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.6084   -8.8699    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.8598   -7.4662    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.1227   -8.3036    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  8  9  1  0
  9 10  2  0
 10 27  1  0
 27 11  2  0
 11 12  1  0
  8 12  2  0
  4  8  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 13 18  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 19 23  2  0
 24 25  1  0
 21 24  1  0
 16 23  1  0
  1 13  1  0
 26 27  1  0
  7 28  1  0
  7 29  1  0
  7 30  1  0
 26 31  1  0
 26 32  1  0
 26 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4086275

   T-3764518

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

Calculated Properties

Molecular Weight: 473.38

Molecular Weight (Monoisotopic): 473.1286

AlogP: 4.14

#Rotatable Bonds: 4

Polar Surface Area: 88.17

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.90

CX Basic pKa: 1.47

CX LogP: 2.99

CX LogD: 2.99

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.57

Np Likeness Score: -1.22

References

1. Imamura K, Tomita N, Kawakita Y, Ito Y, Ono K, Nii N, Miyazaki T, Yonemori K, Tawada M, Sumi H, Satoh Y, Yamamoto Y, Miyahisa I, Sasaki M, Satomi Y, Hirayama M, Nishigaki R, Maezaki H..  (2017)  Discovery of Novel and Potent Stearoyl Coenzyme A Desaturase 1 (SCD1) Inhibitors as Anticancer Agents.,  25  (14): [PMID:28571972] [10.1016/j.bmc.2017.05.016]

Source

Source(1):

• Scientific Literature