N-(5-iodo-6-methylpyridin-2-yl)-1,5-naphthyridine-3-carboxamide

ID: ALA4090807

PubChem CID: 137643279

Max Phase: Preclinical

Molecular Formula: C15H11IN4O

Molecular Weight: 390.18

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nc(NC(=O)c2cnc3cccnc3c2)ccc1I

Standard InChI:  InChI=1S/C15H11IN4O/c1-9-11(16)4-5-14(19-9)20-15(21)10-7-13-12(18-8-10)3-2-6-17-13/h2-8H,1H3,(H,19,20,21)

Standard InChI Key:  QLAZOAIYIFHPQU-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6771   -2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3867   -2.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3839   -1.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6753   -1.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0951   -2.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0964   -3.6079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8022   -2.3810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5105   -2.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5072   -3.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2147   -4.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9227   -3.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9188   -2.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2107   -2.3767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6244   -2.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6316   -4.0083    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.9690   -2.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9713   -1.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2618   -1.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5496   -1.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5512   -2.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2613   -2.7928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 16  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4 17  1  0
  2  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 12 14  1  0
 11 15  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 16  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4090807

   ---

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: 390.18

Molecular Weight (Monoisotopic): 389.9978

AlogP: 3.19

#Rotatable Bonds: 2

Polar Surface Area: 67.77

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.56

CX Basic pKa: 1.99

CX LogP: 2.83

CX LogD: 2.83

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.68

Np Likeness Score: -2.00

References

1. Siddiqui-Jain A, Hoj JP, Hargiss JB, Hoj TH, Payne CJ, Ritchie CA, Herron SR, Quinn C, Schuler JT, Hansen MDH..  (2017)  Pyridine-pyrimidine amides that prevent HGF-induced epithelial scattering by two distinct mechanisms.,  27  (17): [PMID:28780159] [10.1016/j.bmcl.2017.07.063]

Source

Source(1):

• Scientific Literature