SID24409124

ID: ALA1604949

PubChem CID: 16030375

Max Phase: Preclinical

Molecular Formula: C23H18FN3O3

Molecular Weight: 403.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccn2c(=O)cc(COc3ccc(NC(=O)c4ccccc4F)cc3)nc2c1

Standard InChI:  InChI=1S/C23H18FN3O3/c1-15-10-11-27-21(12-15)25-17(13-22(27)28)14-30-18-8-6-16(7-9-18)26-23(29)19-4-2-3-5-20(19)24/h2-13H,14H2,1H3,(H,26,29)

Standard InChI Key:  RFMFKXGEQITUEG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
   -4.1567   -0.3466    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8446   -0.7591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9880   -2.8216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7278   -0.3466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7025   -1.5841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9880   -0.3466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0133    0.8909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7025   -0.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9880   -1.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2735   -0.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2735   -1.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4170   -0.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4170   -1.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1314   -0.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1314   -1.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5591   -0.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4422    0.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7278    0.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1301   -0.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2988    0.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1567    0.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5843   -0.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1301    0.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2988   -0.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5843    0.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4422    1.7159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8459   -0.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8712    0.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1567    2.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8712    1.7159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0
  2 16  1  0
  2 19  1  0
  3  9  2  0
  4 18  2  0
  5  8  1  0
  5  9  1  0
  5 13  1  0
  6  8  2  0
  6 10  1  0
  7 18  1  0
  7 20  1  0
  8 12  1  0
  9 11  1  0
 10 11  2  0
 10 16  1  0
 12 14  2  0
 13 15  2  0
 14 15  1  0
 14 27  1  0
 17 18  1  0
 17 21  2  0
 17 26  1  0
 19 22  2  0
 19 23  1  0
 20 24  2  0
 20 25  1  0
 21 28  1  0
 22 24  1  0
 23 25  2  0
 26 29  2  0
 28 30  2  0
 29 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604949

   2-Fluoro-N-[4-({8-methyl-4-oxo-4H-pyrido[1,2-A]pyrimidin-2-YL}methoxy)phenyl]benzamide

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: 403.41

Molecular Weight (Monoisotopic): 403.1332

AlogP: 3.97

#Rotatable Bonds: 5

Polar Surface Area: 72.70

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.22

CX LogP: 3.51

CX LogD: 3.51

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.55

Np Likeness Score: -2.24

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays