SID103905288

ID: ALA1999774

PubChem CID: 49830891

Max Phase: Preclinical

Molecular Formula: C15H17ClN4O3

Molecular Weight: 336.78

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C15H17ClN4O3/c1-7-10-12(21)9(15(22)23)5-18-13(10)19-14(11(7)16)20-3-2-8(4-17)6-20/h5,8H,2-4,6,17H2,1H3,(H,22,23)(H,18,19,21)

Standard InChI Key:  ZMEIPDPKFPZUIJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -2.1434    1.2375    0.0000 Cl  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
   -2.8873   -2.8256    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
   -3.3722   -2.1582    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 23  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
 21 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1999774

   7-[3-(aminomethyl)pyrrolidin-1-yl]-6-chloro-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: 336.78

Molecular Weight (Monoisotopic): 336.0989

AlogP: 1.37

#Rotatable Bonds: 3

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: 5.41

CX Basic pKa: 9.63

CX LogP: -0.27

CX LogD: -0.28

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.78

Np Likeness Score: -0.69

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays