6-(4-(2-(Trifluoromethyl)benzoyl)piperazin-1-yl)-N-((5-(trifluoromethyl)furan-2-yl)methyl)-pyridazine-3-carboxamide

ID: ALA2315116

PubChem CID: 71521266

Max Phase: Preclinical

Molecular Formula: C23H19F6N5O3

Molecular Weight: 527.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NCc1ccc(C(F)(F)F)o1)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1

Standard InChI:  InChI=1S/C23H19F6N5O3/c24-22(25,26)16-4-2-1-3-15(16)21(36)34-11-9-33(10-12-34)19-8-6-17(31-32-19)20(35)30-13-14-5-7-18(37-14)23(27,28)29/h1-8H,9-13H2,(H,30,35)

Standard InChI Key:  DKACSJZPBDPRDC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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  1  2  1  0
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  1 29  1  0
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 34 36  1  0
 34 37  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2315116

   6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]pyridazine-3-carboxamide

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: 527.43

Molecular Weight (Monoisotopic): 527.1392

AlogP: 4.00

#Rotatable Bonds: 5

Polar Surface Area: 91.57

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.56

CX Basic pKa: 1.61

CX LogP: 3.33

CX LogD: 3.33

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.50

Np Likeness Score: -1.84

References

1. Zhang Z, Sun S, Kodumuru V, Hou D, Liu S, Chakka N, Sviridov S, Chowdhury S, McLaren DG, Ratkay LG, Khakh K, Cheng X, Gschwend HW, Kamboj R, Fu J, Winther MD..  (2013)  Discovery of piperazin-1-ylpyridazine-based potent and selective stearoyl-CoA desaturase-1 inhibitors for the treatment of obesity and metabolic syndrome.,  56  (2): [PMID:23245208] [10.1021/jm301661h]

Source

Source(1):

• Scientific Literature