N-((5,6-difluoro-1H-benzo[d]imidazol-2-yl)methyl)-9-(1-methyl-1H-pyrazol-4-yl)-2-morpholino-9H-purin-6-amine

ID: ALA4856716

PubChem CID: 146254107

Max Phase: Preclinical

Molecular Formula: C21H20F2N10O

Molecular Weight: 466.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1cc(-n2cnc3c(NCc4nc5cc(F)c(F)cc5[nH]4)nc(N4CCOCC4)nc32)cn1

Standard InChI:  InChI=1S/C21H20F2N10O/c1-31-10-12(8-26-31)33-11-25-18-19(29-21(30-20(18)33)32-2-4-34-5-3-32)24-9-17-27-15-6-13(22)14(23)7-16(15)28-17/h6-8,10-11H,2-5,9H2,1H3,(H,27,28)(H,24,29,30)

Standard InChI Key:  JVTYTNXXRWZBHG-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 34 39  0  0  0  0  0  0  0  0999 V2000
   29.3514  -16.9216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.3503  -17.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0583  -18.1501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.0565  -16.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7652  -16.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7700  -17.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5544  -17.9910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.0344  -17.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5466  -16.6591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.8134  -18.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3370  -19.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8212  -20.0864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.5969  -19.8294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.5920  -19.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2609  -20.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6423  -18.1492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.9349  -17.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6416  -18.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9336  -19.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2262  -18.9652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2268  -18.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0541  -15.6956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.3452  -15.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3427  -14.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0055  -13.9905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.6834  -13.9944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.9334  -13.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7544  -13.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1610  -12.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7478  -11.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9237  -11.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5208  -12.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1522  -11.0838    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   28.5094  -11.0959    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 10  2  0
  7 10  1  0
 13 15  1  0
  2 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 17 21  1  0
 19 20  1  0
 20 21  1  0
  4 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 28  1  0
 27 26  1  0
 26 24  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 30 33  1  0
 31 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4856716

   ---

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: 466.46

Molecular Weight (Monoisotopic): 466.1790

AlogP: 2.15

#Rotatable Bonds: 5

Polar Surface Area: 114.60

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.25

CX Basic pKa: 5.36

CX LogP: 2.02

CX LogD: 2.01

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.41

Np Likeness Score: -2.07

References

1.  (2019)  Small molecule inhibitors of cdk12/cdk13, 

Source

Source(1):

• Patent Bioactivity Data