4-(9-(4-(benzyloxy)phenyl)-9H-purin-2-ylamino)-2,6-difluorophenol

ID: ALA4879022

PubChem CID: 164629223

Max Phase: Preclinical

Molecular Formula: C24H17F2N5O2

Molecular Weight: 445.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Oc1c(F)cc(Nc2ncc3ncn(-c4ccc(OCc5ccccc5)cc4)c3n2)cc1F

Standard InChI:  InChI=1S/C24H17F2N5O2/c25-19-10-16(11-20(26)22(19)32)29-24-27-12-21-23(30-24)31(14-28-21)17-6-8-18(9-7-17)33-13-15-4-2-1-3-5-15/h1-12,14,32H,13H2,(H,27,29,30)

Standard InChI Key:  PZJTYNJLNJLDJE-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   38.8536  -13.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   37.4238  -12.2924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   40.2867  -13.9447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   43.2051  -15.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.0152  -16.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   44.2786  -16.9261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   43.9990  -18.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4879022

   ---

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: 445.43

Molecular Weight (Monoisotopic): 445.1350

AlogP: 5.12

#Rotatable Bonds: 6

Polar Surface Area: 85.09

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.28

CX Basic pKa: 1.09

CX LogP: 5.25

CX LogD: 5.20

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.35

Np Likeness Score: -1.16

References

1. Casalvieri KA, Matheson CJ, Warfield BM, Backos DS, Reigan P..  (2021)  N-Substituted pyrrolopyrimidines and purines as p90 ribosomal S6 protein kinase-2 (RSK2) inhibitors.,  41  [PMID:34034149] [10.1016/j.bmc.2021.116220]

Source

Source(1):

• Scientific Literature