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

ID: ALA4740635

PubChem CID: 154815729

Max Phase: Preclinical

Molecular Formula: C18H14N4O

Molecular Weight: 302.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=c1c2cc(-c3cn[nH]c3)ccc2ncn1Cc1ccccc1

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

Standard InChI Key:  PBKHWCKJJPVRRM-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 23 26  0  0  0  0  0  0  0  0999 V2000
    7.0904  -11.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7914  -12.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5074  -11.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1046  -11.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8177  -10.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5236  -11.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2426  -10.7877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2620   -9.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5561   -9.5360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8308   -9.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1312   -9.5108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5739   -8.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2904   -8.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9855   -8.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7015   -8.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7197   -7.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0161   -7.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3030   -7.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3727  -12.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6294  -12.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0677  -12.6030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4589  -13.3207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2623  -13.1703    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
  1 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4740635

   ---

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: ┄

CX Basic pKa: 4.41

CX LogP: 2.62

CX LogD: 2.62

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.63

Np Likeness Score: -1.45

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