SID103905291

ID: ALA1968103

PubChem CID: 9972405

Max Phase: Preclinical

Molecular Formula: C14H15FN4O3

Molecular Weight: 306.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1c(F)c(N2CCC(N)C2)nc2[nH]cc(C(=O)O)c(=O)c12

Standard InChI:  InChI=1S/C14H15FN4O3/c1-6-9-11(20)8(14(21)22)4-17-12(9)18-13(10(6)15)19-3-2-7(16)5-19/h4,7H,2-3,5,16H2,1H3,(H,21,22)(H,17,18,20)

Standard InChI Key:  DKDZXPOLPBFKGD-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -2.1434    1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3722   -2.1582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2296   -1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8971   -0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0366   -1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4491   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0
  2 14  2  0
  3 17  2  0
  4 17  1  0
  5 10  1  0
  5 12  2  0
  6 12  1  0
  6 18  1  0
  6 19  1  0
  7 10  1  0
  7 16  1  0
  8 21  1  0
  9 10  2  0
  9 11  1  0
  9 14  1  0
 11 13  2  0
 11 20  1  0
 12 13  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 18 21  1  0
 19 22  1  0
 21 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1968103

   7-(3-aminopyrrolidin-1-yl)-6-fluoro-5-methyl-4-oxo-1H-1,8-naphthyridine-3-carboxylic acid

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: 306.30

Molecular Weight (Monoisotopic): 306.1128

AlogP: 0.61

#Rotatable Bonds: 2

Polar Surface Area: 112.31

Molecular Species: ZWITTERION

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.25

CX Basic pKa: 9.63

CX LogP: -0.84

CX LogD: -0.84

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.75

Np Likeness Score: -0.62

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays