N-cyclopropyl-4-[6-[4-(4-isopropylpiperazin-1-yl)phenyl]imidazo[1,2-a]pyrazin-3-yl]benzamide

ID: ALA3730393

PubChem CID: 117770448

Max Phase: Preclinical

Molecular Formula: C29H32N6O

Molecular Weight: 480.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)N1CCN(c2ccc(-c3cn4c(-c5ccc(C(=O)NC6CC6)cc5)cnc4cn3)cc2)CC1

Standard InChI:  InChI=1S/C29H32N6O/c1-20(2)33-13-15-34(16-14-33)25-11-7-21(8-12-25)26-19-35-27(17-31-28(35)18-30-26)22-3-5-23(6-4-22)29(36)32-24-9-10-24/h3-8,11-12,17-20,24H,9-10,13-16H2,1-2H3,(H,32,36)

Standard InChI Key:  INTJGHUSNHHTMM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2150    1.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5198    3.7367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1 22  1  0
 28 29  1  0
 28 33  1  0
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 25 28  1  0
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M  END

Alternative Forms

1. Parent:

   

   ALA3730393

   N-cyclopropyl-4-[6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]imidazo[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: 480.62

Molecular Weight (Monoisotopic): 480.2638

AlogP: 4.49

#Rotatable Bonds: 6

Polar Surface Area: 65.77

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.37

CX LogP: 3.41

CX LogD: 2.39

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.44

Np Likeness Score: -1.49

References

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

Source

Source(1):

• Patent Bioactivity Data