N-(3-imidazol-1-ylpropyl)-2-[4-(trifluoromethyl)phenyl]-3H-imidazo[4,5-b]pyridine-7-sulfonamide

ID: ALA4435779

PubChem CID: 155511142

Max Phase: Preclinical

Molecular Formula: C19H17F3N6O2S

Molecular Weight: 450.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=S(=O)(NCCCn1ccnc1)c1ccnc2[nH]c(-c3ccc(C(F)(F)F)cc3)nc12

Standard InChI:  InChI=1S/C19H17F3N6O2S/c20-19(21,22)14-4-2-13(3-5-14)17-26-16-15(6-8-24-18(16)27-17)31(29,30)25-7-1-10-28-11-9-23-12-28/h2-6,8-9,11-12,25H,1,7,10H2,(H,24,26,27)

Standard InChI Key:  ORZWWVCRDQQIBS-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   14.2501  -15.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9543  -16.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9543  -16.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2527  -17.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5421  -17.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7370  -17.2501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2144  -16.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7371  -15.9262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0338  -16.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.4440  -17.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4892  -16.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8968  -15.8776    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.8968  -17.2978    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.3086  -16.5856    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9626  -14.5401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9626  -13.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6706  -13.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3787  -13.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0868  -13.3088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1760  -12.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9735  -12.3274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3850  -13.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8375  -13.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8414  -14.2403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4307  -14.9503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
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  2 20  1  0
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 26 25  1  0
 26 27  2  0
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 20 30  2  0
 20 31  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4435779

   ---

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: 450.45

Molecular Weight (Monoisotopic): 450.1086

AlogP: 3.21

#Rotatable Bonds: 7

Polar Surface Area: 105.56

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.13

CX Basic pKa: 6.64

CX LogP: 2.11

CX LogD: 1.91

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.42

Np Likeness Score: -1.77

References

1. Vanda D, Zajdel P, Soural M..  (2019)  Imidazopyridine-based selective and multifunctional ligands of biological targets associated with psychiatric and neurodegenerative diseases.,  181  [PMID:31404862] [10.1016/j.ejmech.2019.111569]

Source

Source(1):

• Scientific Literature