methyl 2-(3-acetyl-7-propoxyindolizin-1-yl)-3-(2-methoxyethylamino)imidazo[1,2-a]pyridine-6-carboxylate

ID: ALA4522052

PubChem CID: 155542812

Max Phase: Preclinical

Molecular Formula: C25H28N4O5

Molecular Weight: 464.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCOc1ccn2c(C(C)=O)cc(-c3nc4ccc(C(=O)OC)cn4c3NCCOC)c2c1

Standard InChI:  InChI=1S/C25H28N4O5/c1-5-11-34-18-8-10-28-20(16(2)30)14-19(21(28)13-18)23-24(26-9-12-32-3)29-15-17(25(31)33-4)6-7-22(29)27-23/h6-8,10,13-15,26H,5,9,11-12H2,1-4H3

Standard InChI Key:  VFVSBYZOZCOHHL-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   18.7770   -3.5149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   17.7377   -4.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.7386   -3.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4504   -2.8330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   24.6863   -5.4412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   24.3895   -4.0431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0
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 24 31  1  0
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 32 33  1  0
 31 34  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4522052

   ---

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: 464.52

Molecular Weight (Monoisotopic): 464.2060

AlogP: 4.09

#Rotatable Bonds: 10

Polar Surface Area: 95.57

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.94

CX LogP: 2.15

CX LogD: 2.13

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.21

Np Likeness Score: -1.23

References

1.  (2018)  Inhibitors of trim33 and methods of use, 

Source

Source(1):

• Patent Bioactivity Data