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

ID: ALA4776422

PubChem CID: 155594122

Max Phase: Preclinical

Molecular Formula: C19H14N4O

Molecular Weight: 314.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=c1c2cc(-c3cncnc3)ccc2ncn1Cc1ccccc1

Standard InChI:  InChI=1S/C19H14N4O/c24-19-17-8-15(16-9-20-12-21-10-16)6-7-18(17)22-13-23(19)11-14-4-2-1-3-5-14/h1-10,12-13H,11H2

Standard InChI Key:  OYNPIMDIHUWMOE-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
   11.0153   -4.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7164   -5.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4324   -4.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0296   -4.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7427   -3.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4486   -4.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1676   -3.6806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1870   -2.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4811   -2.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7558   -2.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0561   -2.4037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4989   -1.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2154   -1.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9105   -1.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6265   -1.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6447   -0.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9411   -0.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2280   -0.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2977   -5.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5976   -4.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8827   -5.2228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8667   -6.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5714   -6.4627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2835   -6.0659    0.0000 C   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
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
  1 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4776422

   ---

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: 314.35

Molecular Weight (Monoisotopic): 314.1168

AlogP: 2.90

#Rotatable Bonds: 3

Polar Surface Area: 60.67

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.38

CX LogP: 2.40

CX LogD: 2.40

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.58

Np Likeness Score: -1.24

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