N-(3-(tert-butyl)-1-methyl-1H-pyrazol-5-yl)-2-(4-((6-(1-methyl-1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)phenyl)acetamide

ID: ALA4789906

PubChem CID: 162668688

Max Phase: Preclinical

Molecular Formula: C26H29N9O

Molecular Weight: 483.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1cc(-c2cc3c(Nc4ccc(CC(=O)Nc5cc(C(C)(C)C)nn5C)cc4)ncnc3[nH]2)cn1

Standard InChI:  InChI=1S/C26H29N9O/c1-26(2,3)21-12-22(35(5)33-21)32-23(36)10-16-6-8-18(9-7-16)30-24-19-11-20(17-13-29-34(4)14-17)31-25(19)28-15-27-24/h6-9,11-15H,10H2,1-5H3,(H,32,36)(H2,27,28,30,31)

Standard InChI Key:  JYNPEWRXWQEJMQ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   27.0045   -2.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7101   -1.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2438   -4.5193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   19.9465   -3.2932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6530   -2.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3598   -3.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0658   -2.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.4828   -2.8744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   24.9875   -2.8593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7876   -3.0257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   23.2187   -5.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9944   -5.3157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9896   -4.4984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2 29  1  0
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 11 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 31  1  0
 33 36  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4789906

   ---

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: 483.58

Molecular Weight (Monoisotopic): 483.2495

AlogP: 4.31

#Rotatable Bonds: 6

Polar Surface Area: 118.34

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.75

CX Basic pKa: 5.52

CX LogP: 4.07

CX LogD: 4.06

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.33

Np Likeness Score: -1.84

References

1. Lakkaniga NR,Gunaganti N,Zhang L,Belachew B,Frett B,Leung YK,Li HY.  (2020)  Pyrrolo[2,3-d]pyrimidine derivatives as inhibitors of RET: Design, synthesis and biological evaluation.,  206  [PMID:32823007] [10.1016/j.ejmech.2020.112691]

Source

Source(1):

• Scientific Literature