2-(2,6-dichloro-3-fluorophenyl)-4-(1-(piperidin-4-yl)-1H-pyrazol-4-yl)furo[2,3-c]pyridin-7-amine

ID: ALA4762312

PubChem CID: 71467755

Max Phase: Preclinical

Molecular Formula: C21H18Cl2FN5O

Molecular Weight: 446.31

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1ncc(-c2cnn(C3CCNCC3)c2)c2cc(-c3c(Cl)ccc(F)c3Cl)oc12

Standard InChI:  InChI=1S/C21H18Cl2FN5O/c22-15-1-2-16(24)19(23)18(15)17-7-13-14(9-27-21(25)20(13)30-17)11-8-28-29(10-11)12-3-5-26-6-4-12/h1-2,7-10,12,26H,3-6H2,(H2,25,27)

Standard InChI Key:  CGBFUZSIOLRORF-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   30.9186   -1.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3335   -1.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6249   -0.6848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.2110   -2.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4647   -1.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3255   -3.3005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.1249   -3.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0397   -0.6788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.9112   -2.5878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   27.7664   -1.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9578   -1.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4714   -2.3169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   27.6142   -3.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3363   -1.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6318   -2.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8038   -3.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6147   -3.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9437   -2.4562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.0267   -3.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6187   -4.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0290   -5.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8470   -5.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2531   -4.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8406   -3.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2449   -3.1902    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   31.8016   -4.6155    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   35.0703   -4.5978    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4762312

   2-(2,6-Dichloro-3-fluorophenyl)-4-(1-piperidin-4-ylpyrazol-4-yl)furo[2,3-c]pyridin-7-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: 446.31

Molecular Weight (Monoisotopic): 445.0872

AlogP: 5.31

#Rotatable Bonds: 3

Polar Surface Area: 81.90

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 10.12

CX LogP: 3.32

CX LogD: 0.70

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.42

Np Likeness Score: -0.62

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