3-benzyl-7-(1H-pyrazol-4-yl)quinazolin-4(3H)-one

ID: ALA4788026

PubChem CID: 154815730

Max Phase: Preclinical

Molecular Formula: C18H14N4O

Molecular Weight: 302.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=c1c2ccc(-c3cn[nH]c3)cc2ncn1Cc1ccccc1

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

Standard InChI Key:  GAVLIPSZXZKQHK-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 23 26  0  0  0  0  0  0  0  0999 V2000
    2.7019   -2.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7008   -3.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4088   -3.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4070   -2.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1156   -2.5759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1145   -3.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8246   -3.8124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5404   -3.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5416   -2.5779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269   -2.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8270   -1.3448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2503   -2.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9570   -2.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9496   -3.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6555   -3.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3652   -3.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3646   -2.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6581   -2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9913   -3.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2450   -3.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6977   -4.0824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1058   -4.7905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9052   -4.6211    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  1  0
 22 23  2  0
 23 19  1  0
  2 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4788026

   ---

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: 4.60

CX LogP: 2.62

CX LogD: 2.62

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.63

Np Likeness Score: -1.43

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