Tert-butyl 4-(3-bromo-2-(5-chloro-2,4-dimethoxyphenyl)-imidazo[1,2-a]pyridin-7-yl)piperazine-1-carboxylate

ID: ALA4513384

PubChem CID: 135335003

Max Phase: Preclinical

Molecular Formula: C24H28BrClN4O4

Molecular Weight: 551.87

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(OC)c(-c2nc3cc(N4CCN(C(=O)OC(C)(C)C)CC4)ccn3c2Br)cc1Cl

Standard InChI:  InChI=1S/C24H28BrClN4O4/c1-24(2,3)34-23(31)29-10-8-28(9-11-29)15-6-7-30-20(12-15)27-21(22(30)25)16-13-17(26)19(33-5)14-18(16)32-4/h6-7,12-14H,8-11H2,1-5H3

Standard InChI Key:  KILGSCOFGYZZNU-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   33.1391  -14.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8471  -15.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8453  -13.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3378  -13.5128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   36.6396  -14.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   37.0413  -13.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0890  -14.1605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   38.2594  -12.7408    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   31.7312  -12.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0212  -12.5385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.0194  -13.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7276  -13.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3149  -12.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3178  -11.3102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.6058  -12.5335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8995  -12.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.3033  -11.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5998  -15.6212    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   37.0402  -16.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4513384

   ---

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: 551.87

Molecular Weight (Monoisotopic): 550.0982

AlogP: 5.49

#Rotatable Bonds: 4

Polar Surface Area: 68.54

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 4.18

CX LogP: 4.41

CX LogD: 4.41

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.43

Np Likeness Score: -1.14

References

1.  (2018)  Bicyclic compound and use thereof for inhibiting suv39h2, 

Source

Source(1):

• Patent Bioactivity Data