1-(8-isopropyl-5-methyl-2-(6-(2-(methylamino)ethyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)amino)imidazo[1',2':1,6]pyrido[2,3-d]pyrimidin-6-yl)ethan-1-one

ID: ALA4794123

PubChem CID: 162673652

Max Phase: Preclinical

Molecular Formula: C26H32N8O

Molecular Weight: 472.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CNCCN1CCc2nc(Nc3ncc4c(C)c(C(C)=O)c5nc(C(C)C)cn5c4n3)ccc2C1

Standard InChI:  InChI=1S/C26H32N8O/c1-15(2)21-14-34-24-19(16(3)23(17(4)35)25(34)30-21)12-28-26(32-24)31-22-7-6-18-13-33(11-9-27-5)10-8-20(18)29-22/h6-7,12,14-15,27H,8-11,13H2,1-5H3,(H,28,29,31,32)

Standard InChI Key:  ZDIWOUQHEGENJG-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   20.7428  -21.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4576  -21.7689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4558  -20.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1712  -20.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.2149  -21.9025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   18.6059  -21.7676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1732  -20.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4564  -20.5351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4597  -21.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7409  -20.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3120  -20.1283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5986  -20.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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 15 22  1  0
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 26 25  2  0
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 26 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4794123

   ---

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: 472.60

Molecular Weight (Monoisotopic): 472.2699

AlogP: 3.63

#Rotatable Bonds: 7

Polar Surface Area: 100.34

Molecular Species: BASE

HBA: 9

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.44

CX Basic pKa: 10.10

CX LogP: 2.04

CX LogD: 0.36

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.39

Np Likeness Score: -0.91

References

1. Shi C,Wang Q,Liao X,Ge H,Huo G,Zhang L,Chen N,Zhai X,Hong Y,Wang L,Wang Z,Shi W,Mao Y,Yu J,Ke Y,Xia G.  (2020)  Discovery of a novel series of imidazo[1',2':1,6]pyrido[2,3-d]pyrimidin derivatives as potent cyclin-dependent kinase 4/6 inhibitors.,  193  [PMID:32200202] [10.1016/j.ejmech.2020.112239]

Source

Source(1):

• Scientific Literature