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

ID: ALA4094042

PubChem CID: 91885562

Max Phase: Preclinical

Molecular Formula: C20H17F6N5OS

Molecular Weight: 489.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  OCc1nnc(-c2ccc(N3CCC(c4ccc(C(F)(F)F)cc4)(C(F)(F)F)CC3)nn2)s1

Standard InChI:  InChI=1S/C20H17F6N5OS/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:  LMDQANTXMJXMOC-UHFFFAOYSA-N

Molfile:  

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    8.8516  -11.6053    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4094042

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

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: 489.45

Molecular Weight (Monoisotopic): 489.1058

AlogP: 4.61

#Rotatable Bonds: 4

Polar Surface Area: 75.03

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.86

CX Basic pKa: 1.98

CX LogP: 3.78

CX LogD: 3.78

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.54

Np Likeness Score: -1.20

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