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

ID: ALA4856935

PubChem CID: 146254053

Max Phase: Preclinical

Molecular Formula: C20H17F2N9OS

Molecular Weight: 469.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Fc1ccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3nccs3)nc2c1F

Standard InChI:  InChI=1S/C20H17F2N9OS/c21-11-1-2-12-15(14(11)22)27-13(26-12)9-24-17-16-18(31(10-25-16)20-23-3-8-33-20)29-19(28-17)30-4-6-32-7-5-30/h1-3,8,10H,4-7,9H2,(H,26,27)(H,24,28,29)

Standard InChI Key:  AWRYUTPYSORJOG-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   29.9652  -28.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6733  -29.0749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.6715  -27.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   32.1615  -27.5839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.4284  -29.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.9601  -26.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.6205  -24.9152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   29.5484  -24.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.7759  -23.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3627  -22.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.7671  -22.0086    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   31.5931  -23.4245    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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 27 28  1  0
 28 29  2  0
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 30 31  2  0
 31 26  1  0
 29 32  1  0
 28 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4856935

   ---

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: 469.48

Molecular Weight (Monoisotopic): 469.1245

AlogP: 2.88

#Rotatable Bonds: 5

Polar Surface Area: 109.67

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.53

CX Basic pKa: 4.69

CX LogP: 2.93

CX LogD: 2.93

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.40

Np Likeness Score: -2.10

References

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

Source

Source(1):

• Patent Bioactivity Data