SID17402709

ID: ALA1580502

Cas Number: 477859-05-5

PubChem CID: 2768857

Max Phase: Preclinical

Molecular Formula: C21H22FN5O

Molecular Weight: 379.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1Nc2ccccc2C2=NC(CN3CCN(c4ccccc4F)CC3)CN12

Standard InChI:  InChI=1S/C21H22FN5O/c22-17-6-2-4-8-19(17)26-11-9-25(10-12-26)13-15-14-27-20(23-15)16-5-1-3-7-18(16)24-21(27)28/h1-8,15H,9-14H2,(H,24,28)

Standard InChI Key:  OLEWTSSNUFPUTJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 28 32  0  0  0  0  0  0  0  0999 V2000
    3.8865    3.0799    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2154    0.4984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2600    1.9266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1620    3.2579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4746    1.1738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0300    2.9907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4840    2.2107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6946    2.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5192    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9092    1.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3982    2.9460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4588    2.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9538    3.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3030    3.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7338    1.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2110    1.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7784    3.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1684    2.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7312    3.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0558    2.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4583    3.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7828    1.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9123    2.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2368    0.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6393    1.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9638    0.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6650    1.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0
  2 11  2  0
  3  8  1  0
  3 11  1  0
  3 13  1  0
  4  8  2  0
  4 12  1  0
  5 10  1  0
  5 11  1  0
  6 15  1  0
  6 20  1  0
  6 21  1  0
  7 17  1  0
  7 22  1  0
  7 23  1  0
  8  9  1  0
  9 10  1  0
  9 14  2  0
 10 16  2  0
 12 13  1  0
 12 15  1  0
 14 18  1  0
 16 19  1  0
 17 24  1  0
 17 25  2  0
 18 19  2  0
 20 22  1  0
 21 23  1  0
 24 26  2  0
 25 27  1  0
 26 28  1  0
 27 28  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1580502

   2-{[4-(2-fluorophenyl)piperazino]methyl}-2,6-dihydroimidazo[1,2-c]quinazolin-5(3H)-one

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 379.44

Molecular Weight (Monoisotopic): 379.1808

AlogP: 2.62

#Rotatable Bonds: 3

Polar Surface Area: 51.18

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.86

CX Basic pKa: 6.63

CX LogP: 2.99

CX LogD: 2.93

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.89

Np Likeness Score: -1.05

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays