(3-(4-Amino-6-methyl-1H-imidazo[4,5-c]pyridin-1-yl)azetidin-1-yl)(1-((1-(cyclohept-2-en-1-yl)piperidin-4-yl)methyl)-1H-pyrrol-3-yl)methanone

ID: ALA4536230

PubChem CID: 155548192

Max Phase: Preclinical

Molecular Formula: C27H36N8O

Molecular Weight: 488.64

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nc(N)c2ncn(C3CN(C(=O)c4ccn(CC5CCN(C6C=CCCCC6)CC5)c4)C3)c2n1

Standard InChI:  InChI=1S/C27H36N8O/c1-19-30-25(28)24-26(31-19)35(18-29-24)23-16-34(17-23)27(36)21-10-11-32(15-21)14-20-8-12-33(13-9-20)22-6-4-2-3-5-7-22/h4,6,10-11,15,18,20,22-23H,2-3,5,7-9,12-14,16-17H2,1H3,(H2,28,30,31)

Standard InChI Key:  CDVHOZBZQJJOFX-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   37.9494  -23.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9465  -22.5434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.2338  -22.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5234  -23.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5246  -22.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7443  -22.2965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.2633  -22.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7423  -23.6259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   34.7530  -24.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1270  -25.5076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.8557  -25.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8692  -26.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0655  -26.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4192  -26.9008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.4606  -25.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   32.3651  -27.7356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5619  -27.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3140  -26.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5147  -26.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9596  -27.2158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.2136  -27.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0186  -28.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2300  -21.3168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.6581  -23.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1618  -27.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6610  -27.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8420  -27.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9696  -26.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3304  -27.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2273  -25.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4960  -26.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 10  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 15  2  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
  2 29  1  0
 30 31  1  0
 31 32  2  0
 30 33  1  0
 32 34  1  0
 33 35  1  0
 34 36  1  0
 35 36  1  0
 25 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4536230

   ---

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: 488.64

Molecular Weight (Monoisotopic): 488.3012

AlogP: 3.43

#Rotatable Bonds: 5

Polar Surface Area: 98.10

Molecular Species: BASE

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.72

CX LogP: 2.90

CX LogD: 0.60

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.55

Np Likeness Score: -0.74

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