N,N-dimethyl-4-[6-(3-thienyl)imidazo[1,2-a]pyrazin-3-yl]benzamide

ID: ALA3730995

PubChem CID: 117769492

Max Phase: Preclinical

Molecular Formula: C19H16N4OS

Molecular Weight: 348.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)C(=O)c1ccc(-c2cnc3cnc(-c4ccsc4)cn23)cc1

Standard InChI:  InChI=1S/C19H16N4OS/c1-22(2)19(24)14-5-3-13(4-6-14)17-9-21-18-10-20-16(11-23(17)18)15-7-8-25-12-15/h3-12H,1-2H3

Standard InChI Key:  HKNQJXOVIYWJCX-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    0.2917    0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1749    2.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517    3.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8114    5.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2218    4.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8593    6.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3455    7.0110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    7.7476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0842    6.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6168    1.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7580    2.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2259    3.2843    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9730    1.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9669    0.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  1  0
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M  END

Alternative Forms

1. Parent:

   

   ALA3730995

   N,N-dimethyl-4-(6-thiophen-3-ylimidazo[1,2-a]pyrazin-3-yl)benzamide

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: 348.43

Molecular Weight (Monoisotopic): 348.1045

AlogP: 3.83

#Rotatable Bonds: 3

Polar Surface Area: 50.50

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.07

CX LogP: 2.22

CX LogD: 2.22

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.57

Np Likeness Score: -1.99

References

1.  (2014)  Nitrogen bicyclic compounds as inhibitors for Scyl1 and Grk5, 

Source

Source(1):

• Patent Bioactivity Data