(R)-4-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-6-(1-(piperidin-4-yl)-1H-pyrazol-4-yl)pyridazin-3-amine

ID: ALA4741147

PubChem CID: 59231705

Max Phase: Preclinical

Molecular Formula: C20H21Cl2FN6O

Molecular Weight: 451.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)nnc1N)c1c(Cl)ccc(F)c1Cl

Standard InChI:  InChI=1S/C20H21Cl2FN6O/c1-11(18-14(21)2-3-15(23)19(18)22)30-17-8-16(27-28-20(17)24)12-9-26-29(10-12)13-4-6-25-7-5-13/h2-3,8-11,13,25H,4-7H2,1H3,(H2,24,28)/t11-/m1/s1

Standard InChI Key:  OLIWTAGOOQITEY-LLVKDONJSA-N

Molfile:  

 
     RDKit          2D

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   30.0382   -3.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   32.2522   -4.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3619   -2.7977    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   32.9560   -5.2499    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   35.7816   -3.6064    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   32.9530   -1.1617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.8246   -3.0707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.0079   -2.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6797   -2.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8711   -2.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3847   -2.7998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.7129   -3.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5275   -3.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4741147

   4-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(1-piperidin-4-ylpyrazol-4-yl)pyridazin-3-amine

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: 451.33

Molecular Weight (Monoisotopic): 450.1138

AlogP: 4.43

#Rotatable Bonds: 5

Polar Surface Area: 90.88

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.12

CX LogP: 2.98

CX LogD: 0.37

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.56

Np Likeness Score: -1.16

References

1. May-Dracka TL,Arduini R,Bertolotti-Ciarlet A,Bhisetti G,Brickelmaier M,Cahir-McFarland E,Enyedy I,Fontenot JD,Hesson T,Little K,Lyssikatos J,Marcotte D,McKee T,Murugan P,Patterson T,Peng H,Rushe M,Silvian L,Spilker K,Wu P,Xin Z,Burkly LC.  (2018)  Investigating small molecules to inhibit germinal center kinase-like kinase (GLK/MAP4K3) upstream of PKCθ phosphorylation: Potential therapy to modulate T cell dependent immunity.,  28  (10): [PMID:29636220] [10.1016/j.bmcl.2018.03.032]

Source

Source(1):

• Scientific Literature