SID103904739

ID: ALA1983111

Cas Number: 942490-07-5

PubChem CID: 49830590

Max Phase: Preclinical

Molecular Formula: C23H25F3N6O2

Molecular Weight: 474.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)NCC(=O)N1C2CCC1c1cc(Nc3ncc(C(F)(F)F)c(NC4CCC4)n3)ccc12

Standard InChI:  InChI=1S/C23H25F3N6O2/c1-12(33)27-11-20(34)32-18-7-8-19(32)16-9-14(5-6-15(16)18)30-22-28-10-17(23(24,25)26)21(31-22)29-13-3-2-4-13/h5-6,9-10,13,18-19H,2-4,7-8,11H2,1H3,(H,27,33)(H2,28,29,30,31)

Standard InChI Key:  RYYNGWLOYLRZLK-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 34 38  0  0  0  0  0  0  0  0999 V2000
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   -4.4599   -0.8870    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4902    0.7628    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6016    1.1529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6885    3.0511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807   -0.1341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1756   -0.0014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4261    0.6902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3998   -0.7385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6765    1.3818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1155    1.8699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1407   -0.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5004   -1.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9196    0.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1493   -1.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6502   -0.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0005   -0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2509    0.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1766    1.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4751   -0.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2246   -0.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5014    1.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0739    0.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0954    1.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6679    1.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6275    2.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3095    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0
  2 27  1  0
  3 27  1  0
  4 19  2  0
  5 33  2  0
  6 12  1  0
  6 13  1  0
  6 19  1  0
  7 21  1  0
  7 24  1  0
  8 24  1  0
  8 25  2  0
  9 24  2  0
  9 28  1  0
 10 25  1  0
 10 29  1  0
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 11 33  1  0
 12 14  1  0
 12 16  1  0
 13 15  1  0
 13 17  1  0
 14 15  1  0
 14 18  2  0
 15 20  2  0
 16 17  1  0
 18 21  1  0
 19 26  1  0
 20 22  1  0
 21 22  2  0
 23 25  1  0
 23 27  1  0
 23 28  2  0
 29 30  1  0
 29 31  1  0
 30 32  1  0
 31 32  1  0
 33 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1983111

   Acetamide, N-[2-[6-[[4-(cyclobutylamino)-5-(trifluoromethyl)-2-pyrimidinyl]amino]-1,2,3,4-tetrahydronaphthalen-1,4-imin-9-yl]-2-oxoethyl]-

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 474.49

Molecular Weight (Monoisotopic): 474.1991

AlogP: 4.06

#Rotatable Bonds: 6

Polar Surface Area: 99.25

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.57

CX Basic pKa: 4.25

CX LogP: 2.36

CX LogD: 2.36

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.58

Np Likeness Score: -0.97

References

1. PubChem BioAssay data set, 

2. Klaeger S, Heinzlmeir S and Wilhelm M et al.  (2017)  The target landscape of clinical kinase drugs.,  358  (6367): [PMID:29191878] [10.1126/science.aan4368]

Source

Source(2):

• PubChem BioAssays
• Kuster lab chemical proteomics drug profiling