7-benzyl-4-(1-(piperidin-4-yl)-1H-pyrazol-4-yl)-5,6,7,8-tetrahydro-2,7-naphthyridin-1-amine

ID: ALA4779709

PubChem CID: 162663813

Max Phase: Preclinical

Molecular Formula: C23H28N6

Molecular Weight: 388.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1ncc(-c2cnn(C3CCNCC3)c2)c2c1CN(Cc1ccccc1)CC2

Standard InChI:  InChI=1S/C23H28N6/c24-23-22-16-28(14-17-4-2-1-3-5-17)11-8-20(22)21(13-26-23)18-12-27-29(15-18)19-6-9-25-10-7-19/h1-5,12-13,15,19,25H,6-11,14,16H2,(H2,24,26)

Standard InChI Key:  JLTOKYITZFKNAK-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
   30.6680   -9.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6669  -10.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0818   -9.5426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3731   -9.1374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.9592  -10.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2130  -10.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0737  -11.7531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.8732  -11.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7879   -9.1314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.6595  -11.0403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.8428  -10.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5146  -10.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7060  -10.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2196  -10.7695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.5478  -11.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3624  -11.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0846  -10.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3741  -10.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3726  -11.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0808  -12.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7920  -11.5881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.7900  -10.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5005  -11.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2074  -11.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9150  -11.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6213  -11.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6201  -10.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9066  -10.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2031  -10.7733    0.0000 C   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  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4779709

   ---

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: 388.52

Molecular Weight (Monoisotopic): 388.2375

AlogP: 3.01

#Rotatable Bonds: 4

Polar Surface Area: 72.00

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.12

CX LogP: 1.95

CX LogD: -0.99

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.72

Np Likeness Score: -0.67

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