N-(2-cyclohexyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)-4-(3-fluoro-4-(4-methyl-1H-imidazol-1-yl)phenyl)thiazol-2-amine

ID: ALA4483757

PubChem CID: 155540564

Max Phase: Preclinical

Molecular Formula: C26H29FN6S

Molecular Weight: 476.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cn(-c2ccc(-c3csc(Nc4c5c(nn4C4CCCCC4)CCCC5)n3)cc2F)cn1

Standard InChI:  InChI=1S/C26H29FN6S/c1-17-14-32(16-28-17)24-12-11-18(13-21(24)27)23-15-34-26(29-23)30-25-20-9-5-6-10-22(20)31-33(25)19-7-3-2-4-8-19/h11-16,19H,2-10H2,1H3,(H,29,30)

Standard InChI Key:  ZJUFLACEUKVXOL-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   23.0852  -11.0608    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.4905  -11.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9363  -12.3748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1884  -12.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.0370  -13.9246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   24.7602  -13.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0419  -12.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.2608  -11.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4885  -10.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8736  -11.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 20 28  2  0
 23 28  1  0
  6 22  1  0
 21 29  1  0
 29 30  1  0
 29 34  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4483757

   ---

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: 476.63

Molecular Weight (Monoisotopic): 476.2158

AlogP: 6.77

#Rotatable Bonds: 5

Polar Surface Area: 60.56

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.53

CX Basic pKa: 5.86

CX LogP: 6.47

CX LogD: 6.46

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.35

Np Likeness Score: -1.79

References

1. Rynearson KD, Buckle RN, Barnes KD, Herr RJ, Mayhew NJ, Paquette WD, Sakwa SA, Nguyen PD, Johnson G, Tanzi RE, Wagner SL..  (2016)  Design and synthesis of aminothiazole modulators of the gamma-secretase enzyme.,  26  (16): [PMID:27426299] [10.1016/j.bmcl.2016.07.011]

Source

Source(1):

• Scientific Literature