N-(2,6-di(thiophen-2-yl)imidazo[1,2-a]pyridin-3-yl)benzamide

ID: ALA5088545

PubChem CID: 166636019

Max Phase: Preclinical

Molecular Formula: C22H15N3OS2

Molecular Weight: 401.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1c(-c2cccs2)nc2ccc(-c3cccs3)cn12)c1ccccc1

Standard InChI:  InChI=1S/C22H15N3OS2/c26-22(15-6-2-1-3-7-15)24-21-20(18-9-5-13-28-18)23-19-11-10-16(14-25(19)21)17-8-4-12-27-17/h1-14H,(H,24,26)

Standard InChI Key:  JKRZCIMCPLKHFV-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   33.4879  -12.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4879  -10.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1931  -11.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1931  -12.1429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   36.7409  -11.0756    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   35.2194  -13.1717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.6725  -13.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   33.8732  -13.6089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   35.9771  -15.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7223  -14.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0778  -12.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3308  -12.2270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   30.7849  -12.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1945  -13.5423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9936  -13.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 28 24  2  0
  2 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5088545

   ---

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: 401.52

Molecular Weight (Monoisotopic): 401.0657

AlogP: 6.04

#Rotatable Bonds: 4

Polar Surface Area: 46.40

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.10

CX LogP: 5.18

CX LogD: 5.18

Aromatic Rings: 5

Heavy Atoms: 28

QED Weighted: 0.40

Np Likeness Score: -1.80

References

1. Rostrup F, Falk-Petersen CB, Harpso E K, Buchleithner S, Conforti I, Jung S, Gloriam DE, Schirmeister T, Wellendorph P, Fro Lund B..  (2021)  Structural Determinants for the Mode of Action of Imidazopyridine DS2 at δ-Containing γ-Aminobutyric Acid Type A Receptors.,  64  (8.0): [PMID:33847501] [10.1021/acs.jmedchem.0c02163]

Source

Source(1):

• Scientific Literature