4-(((cis)-4-(1H-1,2,4-Triazol-1-yl)cyclohexyl)amino)-6-(((4-(trifuoromethyl)pyridin-3-yl)methyl)amino)nicotinonitrile

ID: ALA4874653

PubChem CID: 164625677

Max Phase: Preclinical

Molecular Formula: C21H21F3N8

Molecular Weight: 442.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#Cc1cnc(NCc2cnccc2C(F)(F)F)cc1N[C@H]1CC[C@@H](n2cncn2)CC1

Standard InChI:  InChI=1S/C21H21F3N8/c22-21(23,24)18-5-6-26-9-15(18)11-29-20-7-19(14(8-25)10-28-20)31-16-1-3-17(4-2-16)32-13-27-12-30-32/h5-7,9-10,12-13,16-17H,1-4,11H2,(H2,28,29,31)/t16-,17+

Standard InChI Key:  MTBBBKOYUBYDTO-CALCHBBNSA-N

Molfile:  

 
     RDKit          2D

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    9.0927   -4.7383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8129   -4.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8329   -3.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1266   -3.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4003   -3.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5567   -3.1217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2993   -3.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4692   -2.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6586   -2.3062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
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 16  2  1  0
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 22 21  1  1
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 30 31  1  0
 31 32  2  0
 32 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4874653

   ---

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: 442.45

Molecular Weight (Monoisotopic): 442.1841

AlogP: 4.17

#Rotatable Bonds: 6

Polar Surface Area: 104.34

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.55

CX LogP: 2.18

CX LogD: 2.13

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.59

Np Likeness Score: -1.71

References

1. Papa P, Whitefield B, Mortensen DS, Cashion D, Huang D, Torres E, Parnes J, Sapienza J, Hansen J, Correa M, Delgado M, Harris R, Hegde S, Norris S, Bahmanyar S, Plantevin-Krenitsky V, Liu Z, Leftheris K, Kulkarni A, Bennett B, Hur EM, Ringheim G, Khambatta G, Chan H, Muir J, Blease K, Burnett K, LeBrun L, Morrison L, Celeridad M, Khattri R, Cathers BE..  (2021)  Discovery of the Selective Protein Kinase C-θ Kinase Inhibitor, CC-90005.,  64  (16.0): [PMID:34355886] [10.1021/acs.jmedchem.1c00388]

Source

Source(1):

• Scientific Literature