N-(2,6-difluorobenzyl)-3-((4-oxo-6-(1H-pyrazol-4-yl)quinazolin-3(4H)-yl)methyl)benzamide

ID: ALA4745381

PubChem CID: 155594114

Max Phase: Preclinical

Molecular Formula: C26H19F2N5O2

Molecular Weight: 471.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NCc1c(F)cccc1F)c1cccc(Cn2cnc3ccc(-c4cn[nH]c4)cc3c2=O)c1

Standard InChI:  InChI=1S/C26H19F2N5O2/c27-22-5-2-6-23(28)21(22)13-29-25(34)18-4-1-3-16(9-18)14-33-15-30-24-8-7-17(10-20(24)26(33)35)19-11-31-32-12-19/h1-12,15H,13-14H2,(H,29,34)(H,31,32)

Standard InChI Key:  NWMVVFIQIUAIKS-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   27.6819  -16.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3923  -17.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3809  -15.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0919  -16.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.7959  -14.8264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   31.9332  -16.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9306  -16.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6389  -17.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3462  -16.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.6731  -15.3873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.2205  -15.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0456  -15.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0399  -14.8097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.7561  -16.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.4610  -15.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1715  -16.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1740  -16.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   36.8612  -14.7876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   35.4682  -17.2480    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
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  5  4  2  0
  4  1  1  0
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  1 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
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 17 24  1  0
 24 25  2  0
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 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
 33 34  1  0
 29 35  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4745381

   ---

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: 471.47

Molecular Weight (Monoisotopic): 471.1507

AlogP: 4.04

#Rotatable Bonds: 6

Polar Surface Area: 92.67

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.30

CX LogP: 3.71

CX LogD: 3.71

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.39

Np Likeness Score: -1.72

References

1. Xu G,Gaul MD,Liu Z,DesJarlais RL,Qi J,Wang W,Krosky D,Petrounia I,Milligan CM,Hermans A,Lu HR,Huang DZ,Xu JZ,Spurlino JC.  (2020)  Hit-to-lead optimization and discovery of a potent, and orally bioavailable G protein coupled receptor kinase 2 (GRK2) inhibitor.,  30  (23): [PMID:33038544] [10.1016/j.bmcl.2020.127602]

Source

Source(1):

• Scientific Literature