3-benzyl-6-(1H-pyrazol-5-yl)quinazolin-4(3H)-one

ID: ALA4791786

PubChem CID: 155594064

Max Phase: Preclinical

Molecular Formula: C18H14N4O

Molecular Weight: 302.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=c1c2cc(-c3ccn[nH]3)ccc2ncn1Cc1ccccc1

Standard InChI:  InChI=1S/C18H14N4O/c23-18-15-10-14(16-8-9-20-21-16)6-7-17(15)19-12-22(18)11-13-4-2-1-3-5-13/h1-10,12H,11H2,(H,20,21)

Standard InChI Key:  LBPQORPUUBGMMC-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 23 26  0  0  0  0  0  0  0  0999 V2000
    2.4266  -10.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1277  -10.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8436  -10.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408   -9.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1539   -9.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8598   -9.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5789   -9.2771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5983   -8.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8924   -8.0254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1670   -8.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674   -8.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9102   -7.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6266   -6.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3218   -7.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0377   -6.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0560   -6.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3523   -5.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6393   -6.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7089  -10.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9656  -10.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4039  -11.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7951  -11.8102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5985  -11.6598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  5 10  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  1 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4791786

   ---

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: 302.34

Molecular Weight (Monoisotopic): 302.1168

AlogP: 2.83

#Rotatable Bonds: 3

Polar Surface Area: 63.57

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.94

CX Basic pKa: 4.57

CX LogP: 2.54

CX LogD: 2.54

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.63

Np Likeness Score: -1.61

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