3-benzyl-6-(pyridin-4-yl)quinazolin-4(3H)-one

ID: ALA4742242

PubChem CID: 155594094

Max Phase: Preclinical

Molecular Formula: C20H15N3O

Molecular Weight: 313.36

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=c1c2cc(-c3ccncc3)ccc2ncn1Cc1ccccc1

Standard InChI:  InChI=1S/C20H15N3O/c24-20-18-12-17(16-8-10-21-11-9-16)6-7-19(18)22-14-23(20)13-15-4-2-1-3-5-15/h1-12,14H,13H2

Standard InChI Key:  JVYTXBYXDLGJDO-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
   18.1926   -5.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8937   -5.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6097   -5.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2068   -4.2318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9199   -3.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6258   -4.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3449   -3.8663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3643   -3.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6584   -2.6146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9331   -3.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2334   -2.5894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6762   -1.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3926   -1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0878   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8037   -1.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8220   -0.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1183   -0.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4053   -0.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4749   -5.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7749   -5.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0600   -5.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0439   -6.2264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7487   -6.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4607   -6.2517    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:

   

   ALA4742242

   ---

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: 313.36

Molecular Weight (Monoisotopic): 313.1215

AlogP: 3.51

#Rotatable Bonds: 3

Polar Surface Area: 47.78

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.17

CX LogP: 3.10

CX LogD: 3.10

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.58

Np Likeness Score: -1.13

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