7-(3-fluoropyridin-4-yl)-3H-imidazo[4,5-b]pyridin-2-amine

ID: ALA4561244

PubChem CID: 134822016

Max Phase: Preclinical

Molecular Formula: C11H8FN5

Molecular Weight: 229.22

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1nc2c(-c3ccncc3F)ccnc2[nH]1

Standard InChI:  InChI=1S/C11H8FN5/c12-8-5-14-3-1-6(8)7-2-4-15-10-9(7)16-11(13)17-10/h1-5H,(H3,13,15,16,17)

Standard InChI Key:  AYORLAGKWMLGEX-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 17 19  0  0  0  0  0  0  0  0999 V2000
   33.7280   -9.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3152  -10.2672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.9446  -10.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5393   -9.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5336  -10.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7212  -10.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4613  -11.7399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.1133  -12.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7759  -11.7547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.7592  -10.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1659  -10.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9824  -10.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3930  -10.2738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.9813   -9.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1663   -9.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1041  -13.0421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.7570   -8.8573    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  6  1  0
  5  3  1  0
  3  4  2  0
  4  1  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  3 10  1  0
  8 16  1  0
 15 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4561244

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 229.22

Molecular Weight (Monoisotopic): 229.0764

AlogP: 1.74

#Rotatable Bonds: 1

Polar Surface Area: 80.48

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.33

CX Basic pKa: 4.51

CX LogP: 0.84

CX LogD: 0.84

Aromatic Rings: 3

Heavy Atoms: 17

QED Weighted: 0.67

Np Likeness Score: -0.70

References

1. Wiedmer L, Schärer C, Spiliotopoulos D, Hürzeler M, Śledź P, Caflisch A..  (2019)  Ligand retargeting by binding site analogy.,  175  [PMID:31077996] [10.1016/j.ejmech.2019.04.037]

Source

Source(1):

• Scientific Literature