3-(3-(4-fluorophenoxy)benzyl)-6-(1H-pyrazol-4-yl)quinazolin-4(3H)-one

ID: ALA4752236

PubChem CID: 155594129

Max Phase: Preclinical

Molecular Formula: C24H17FN4O2

Molecular Weight: 412.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=c1c2cc(-c3cn[nH]c3)ccc2ncn1Cc1cccc(Oc2ccc(F)cc2)c1

Standard InChI:  InChI=1S/C24H17FN4O2/c25-19-5-7-20(8-6-19)31-21-3-1-2-16(10-21)14-29-15-26-23-9-4-17(11-22(23)24(29)30)18-12-27-28-13-18/h1-13,15H,14H2,(H,27,28)

Standard InChI Key:  OUPPTSCUPIJOHR-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    2.3696   -3.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800   -4.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7832   -3.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4957   -4.1652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2092   -3.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2055   -2.9265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4884   -2.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4836   -1.6977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9118   -2.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3266   -4.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5687   -1.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7690   -1.5504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3608   -2.2586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082   -2.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7333   -2.4981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4438   -2.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4461   -3.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1558   -4.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8616   -3.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8532   -2.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1430   -2.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5727   -4.1124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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  1 19  1  0
 19 20  2  0
 20 21  1  0
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 17 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 28 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4752236

   ---

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: 412.42

Molecular Weight (Monoisotopic): 412.1336

AlogP: 4.77

#Rotatable Bonds: 5

Polar Surface Area: 72.80

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.34

CX LogP: 4.27

CX LogD: 4.27

Aromatic Rings: 5

Heavy Atoms: 31

QED Weighted: 0.45

Np Likeness Score: -1.57

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