N-cyclohexyl-7-(3-methyl-2H-indazol-6-yl)-2-phenethylimidazo[1,2-a]pyridin-3-amine

ID: ALA4877061

PubChem CID: 164628006

Max Phase: Preclinical

Molecular Formula: C29H31N5

Molecular Weight: 449.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1[nH]nc2cc(-c3ccn4c(NC5CCCCC5)c(CCc5ccccc5)nc4c3)ccc12

Standard InChI:  InChI=1S/C29H31N5/c1-20-25-14-13-22(18-27(25)33-32-20)23-16-17-34-28(19-23)31-26(15-12-21-8-4-2-5-9-21)29(34)30-24-10-6-3-7-11-24/h2,4-5,8-9,13-14,16-19,24,30H,3,6-7,10-12,15H2,1H3,(H,32,33)

Standard InChI Key:  JBADSYAFZBXNCZ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   31.9693  -24.9155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.5206  -25.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5198  -26.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2279  -27.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2256  -25.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9344  -25.9615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   31.7195  -27.0283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.1967  -26.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7114  -25.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0119  -26.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4253  -27.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2425  -27.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6537  -27.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4701  -27.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8746  -27.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   31.6829  -23.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1412  -22.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3403  -23.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0840  -23.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6285  -24.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8152  -27.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1074  -26.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1117  -28.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8162  -28.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3973  -28.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4038  -27.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6258  -26.9323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.1385  -27.5920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.6154  -28.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3568  -29.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  2  0
  4  7  1  0
  6  5  1  0
  5  2  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
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  9 11  1  0
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  1 19  1  0
 19 20  1  0
 19 24  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 25 26  2  0
 26 30  1  0
 29 27  1  0
 27 28  2  0
 28 25  1  0
  3 25  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 29  2  0
 33 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4877061

   ---

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: 449.60

Molecular Weight (Monoisotopic): 449.2579

AlogP: 6.72

#Rotatable Bonds: 6

Polar Surface Area: 58.01

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.75

CX Basic pKa: 7.22

CX LogP: 6.06

CX LogD: 5.85

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.30

Np Likeness Score: -0.90

References

1. Muthengi A, Wimalasena VK, Yosief HO, Bikowitz MJ, Sigua LH, Wang T, Li D, Gaieb Z, Dhawan G, Liu S, Erickson J, Amaro RE, Schönbrunn E, Qi J, Zhang W..  (2021)  Development of Dimethylisoxazole-Attached Imidazo[1,2-a]pyridines as Potent and Selective CBP/P300 Inhibitors.,  64  (9.0): [PMID:33872011] [10.1021/acs.jmedchem.0c02232]

Source

Source(1):

• Scientific Literature