SID4245671

ID: ALA1602170

PubChem CID: 3240115

Max Phase: Preclinical

Molecular Formula: C16H15FN4O2

Molecular Weight: 314.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)CNc1c(-c2ccc(F)cc2)nc2cnccn12

Standard InChI:  InChI=1S/C16H15FN4O2/c1-2-23-14(22)10-19-16-15(11-3-5-12(17)6-4-11)20-13-9-18-7-8-21(13)16/h3-9,19H,2,10H2,1H3

Standard InChI Key:  FOVDXYCZMKFQPM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
    0.1102   -3.9960    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4079   -0.4325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6934   -1.6700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4638    0.3879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2443   -0.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2645   -0.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9539    1.9572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5500   -0.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7963   -0.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6568    0.5595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6248   -1.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0158    1.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4019    1.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2379   -2.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1598   -1.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7609    1.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9790   -0.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0664   -2.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3313   -2.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2818   -3.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6934   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1224   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8368   -0.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 21  2  0
  4  8  1  0
  4 10  1  0
  4 12  1  0
  5  9  1  0
  5 10  2  0
  6  8  1  0
  6 17  1  0
  7 13  2  0
  7 16  1  0
  8  9  2  0
  9 11  1  0
 10 13  1  0
 11 14  2  0
 11 15  1  0
 12 16  2  0
 14 18  1  0
 15 19  2  0
 17 21  1  0
 18 20  2  0
 19 20  1  0
 22 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1602170

   Ethyl 2-[[2-(4-fluorophenyl)imidazo[1,2-a]pyrazin-3-yl]amino]acetate

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: 314.32

Molecular Weight (Monoisotopic): 314.1179

AlogP: 2.51

#Rotatable Bonds: 5

Polar Surface Area: 68.52

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.91

CX LogP: 1.26

CX LogD: 1.26

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.73

Np Likeness Score: -1.92

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays