2-(2-chloro-6-fluorophenyl)-2,3-dihydroquinazolin-4(1H)-one

ID: ALA5188924

Cas Number: 883032-29-9

PubChem CID: 2732584

Max Phase: Preclinical

Molecular Formula: C14H10ClFN2O

Molecular Weight: 276.70

Names and Identifiers

Canonical SMILES:  O=C1NC(c2c(F)cccc2Cl)Nc2ccccc21

Standard InChI:  InChI=1S/C14H10ClFN2O/c15-9-5-3-6-10(16)12(9)13-17-11-7-2-1-4-8(11)14(19)18-13/h1-7,13,17H,(H,18,19)

Standard InChI Key:  DUZLGCVFNSELGL-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -2.4986    0.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7840    1.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721    0.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -0.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7822   -0.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4986   -0.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    1.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.6206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -0.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -0.6171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    1.8584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865   -0.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4986   -0.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4986   -1.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7883   -1.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865    0.6204    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -1.8584    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  1  6  1  0
  6  5  2  0
  3  7  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
  4 10  1  0
  7 11  2  0
 12  9  1  0
 13 12  2  0
 14 13  1  0
 15 14  2  0
 16 15  1  0
 12 17  1  0
 17 16  2  0
 13 18  1  0
 17 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5188924

   2-(2-chloro-6-fluorophenyl)-2,3-dihydro-1H-quinazolin-4-one

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 276.70

Molecular Weight (Monoisotopic): 276.0466

AlogP: 3.33

#Rotatable Bonds: 1

Polar Surface Area: 41.13

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.41

CX Basic pKa: ┄

CX LogP: 3.80

CX LogD: 3.80

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.84

Np Likeness Score: -1.11

References

1. Shishodia S, Nuñez R, Strohmier BP, Bursch KL, Goetz CJ, Olp MD, Jensen DR, Fenske TG, Ordonez-Rubiano SC, Blau ME, Roach MK, Peterson FC, Volkman BF, Dykhuizen EC, Smith BC..  (2022)  Selective and Cell-Active PBRM1 Bromodomain Inhibitors Discovered through NMR Fragment Screening.,  65  (20.0): [PMID:36227159] [10.1021/acs.jmedchem.2c00864]

Source

Source(1):

• Scientific Literature