4-(9-(biphenyl-4-yl)-9H-purin-2-ylamino)-2,6-difluorophenol

ID: ALA4848761

PubChem CID: 164616659

Max Phase: Preclinical

Molecular Formula: C23H15F2N5O

Molecular Weight: 415.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Oc1c(F)cc(Nc2ncc3ncn(-c4ccc(-c5ccccc5)cc4)c3n2)cc1F

Standard InChI:  InChI=1S/C23H15F2N5O/c24-18-10-16(11-19(25)21(18)31)28-23-26-12-20-22(29-23)30(13-27-20)17-8-6-15(7-9-17)14-4-2-1-3-5-14/h1-13,31H,(H,26,28,29)

Standard InChI Key:  TZXQNSOFAGUOOX-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    3.3027   -9.6092    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8792  -10.4344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8779  -12.0855    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4616  -14.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0086  -13.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7442  -12.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7245  -15.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1774  -15.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4399  -16.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2491  -16.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7953  -15.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5299  -15.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 26  1  0
 23 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4848761

   ---

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: 415.40

Molecular Weight (Monoisotopic): 415.1245

AlogP: 5.21

#Rotatable Bonds: 4

Polar Surface Area: 75.86

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.28

CX Basic pKa: 1.08

CX LogP: 5.33

CX LogD: 5.28

Aromatic Rings: 5

Heavy Atoms: 31

QED Weighted: 0.39

Np Likeness Score: -1.09

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