7-(3-fluorophenyl)-4-(1-(piperidin-4-yl)-1H-pyrazol-4-yl)isoquinolin-1-amine

ID: ALA4744805

PubChem CID: 162647931

Max Phase: Preclinical

Molecular Formula: C23H22FN5

Molecular Weight: 387.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1ncc(-c2cnn(C3CCNCC3)c2)c2ccc(-c3cccc(F)c3)cc12

Standard InChI:  InChI=1S/C23H22FN5/c24-18-3-1-2-15(10-18)16-4-5-20-21(11-16)23(25)27-13-22(20)17-12-28-29(14-17)19-6-8-26-9-7-19/h1-5,10-14,19,26H,6-9H2,(H2,25,27)

Standard InChI Key:  PCVFFOFRCGCUOB-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   18.7309  -10.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1458   -9.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4372   -8.9186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0233  -10.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2770  -10.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1378  -11.5344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9372  -11.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8520   -8.9126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7235  -10.8216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9069  -10.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5787   -9.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7700   -9.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2837  -10.5507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6119  -11.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4265  -11.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1486  -10.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4382  -10.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4366  -11.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1448  -11.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8560  -11.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8541  -10.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5634  -11.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5637  -12.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2714  -13.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9793  -12.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9749  -11.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2666  -11.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6803  -11.3562    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2 18  1  0
 17  3  1  0
  3  4  2  0
  4  1  1  0
  5  6  2  0
  6 10  1  0
  7  8  2  0
  8  5  1  0
  2  5  1  0
  3  9  1  0
  7 10  1  0
 11 12  1  0
 11 16  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 10 11  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 17  2  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 21 23  1  0
 27 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4744805

   ---

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: 387.46

Molecular Weight (Monoisotopic): 387.1859

AlogP: 4.41

#Rotatable Bonds: 3

Polar Surface Area: 68.76

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.12

CX LogP: 3.02

CX LogD: 0.36

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.55

Np Likeness Score: -0.77

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