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

ID: ALA2315111

PubChem CID: 71521153

Max Phase: Preclinical

Molecular Formula: C23H22F3N7O2

Molecular Weight: 485.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cnc(CNC(=O)c2ccc(N3CCN(C(=O)c4ccccc4C(F)(F)F)CC3)nn2)cn1

Standard InChI:  InChI=1S/C23H22F3N7O2/c1-15-12-28-16(13-27-15)14-29-21(34)19-6-7-20(31-30-19)32-8-10-33(11-9-32)22(35)17-4-2-3-5-18(17)23(24,25)26/h2-7,12-13H,8-11,14H2,1H3,(H,29,34)

Standard InChI Key:  JSKCBBJNQMKSTI-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2315111

   N-[(5-methylpyrazin-2-yl)methyl]-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]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: 485.47

Molecular Weight (Monoisotopic): 485.1787

AlogP: 2.49

#Rotatable Bonds: 5

Polar Surface Area: 104.21

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.72

CX LogP: 1.25

CX LogD: 1.25

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.59

Np Likeness Score: -2.09

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