(3-(6-Amino-2-methyl-9H-purin-9-yl)azetidin-1-yl)(5-((1-cycloheptylpiperidin-4-yl)methyl)-1-methyl-1H-pyrazol-3-yl)methanone

ID: ALA4590955

PubChem CID: 155568735

Max Phase: Preclinical

Molecular Formula: C27H39N9O

Molecular Weight: 505.67

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nc(N)c2ncn(C3CN(C(=O)c4cc(CC5CCN(C6CCCCCC6)CC5)n(C)n4)C3)c2n1

Standard InChI:  InChI=1S/C27H39N9O/c1-18-30-25(28)24-26(31-18)36(17-29-24)22-15-35(16-22)27(37)23-14-21(33(2)32-23)13-19-9-11-34(12-10-19)20-7-5-3-4-6-8-20/h14,17,19-20,22H,3-13,15-16H2,1-2H3,(H2,28,30,31)

Standard InChI Key:  QIJVISXVDBWWRZ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   11.1183  -22.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4027  -21.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6923  -22.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6935  -21.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9132  -21.6155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4322  -22.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0246  -24.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0381  -25.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2344  -25.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5881  -26.2198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6295  -25.2285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9171  -25.6401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6836  -25.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1285  -26.5348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3825  -27.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875  -27.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3989  -20.6358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1669  -25.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0109  -27.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1385  -25.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  1  1  0
  1  2  2  0
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  3  4  2  0
  4  6  1  0
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  8  9  1  0
  9  5  1  0
  9 10  1  0
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 12 14  1  0
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 14 16  2  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 27  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
  4 28  1  0
 18 29  1  0
  2 30  1  0
 31 32  1  0
 32 33  1  0
 31 34  1  0
 33 35  1  0
 34 36  1  0
 35 37  1  0
 36 37  1  0
 25 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4590955

   ---

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: 505.67

Molecular Weight (Monoisotopic): 505.3278

AlogP: 3.12

#Rotatable Bonds: 5

Polar Surface Area: 110.99

Molecular Species: BASE

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 10.52

CX LogP: 2.68

CX LogD: -0.33

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.53

Np Likeness Score: -1.04

References

1. Taylor AP, Swewczyk M, Kennedy S, Trush VV, Wu H, Zeng H, Dong A, Ferreira de Freitas R, Tatlock J, Kumpf RA, Wythes M, Casimiro-Garcia A, Denny RA, Parikh MD, Li F, Barsyte-Lovejoy D, Schapira M, Vedadi M, Brown PJ, Arrowsmith CH, Owen DR..  (2019)  Selective, Small-Molecule Co-Factor Binding Site Inhibition of a Su(var)3-9, Enhancer of Zeste, Trithorax Domain Containing Lysine Methyltransferase.,  62  (17): [PMID:31415173] [10.1021/acs.jmedchem.9b00112]

Source

Source(1):

• Scientific Literature