(3S)-N-(4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl)-1-azaspiro[5.5]undecan-3-amine

ID: ALA4779834

PubChem CID: 162663821

Max Phase: Preclinical

Molecular Formula: C23H26F3N5

Molecular Weight: 429.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  FC(F)(F)c1cnc(N[C@H]2CCC3(CCCCC3)NC2)nc1-c1c[nH]c2ccccc12

Standard InChI:  InChI=1S/C23H26F3N5/c24-23(25,26)18-14-28-21(30-15-8-11-22(29-12-15)9-4-1-5-10-22)31-20(18)17-13-27-19-7-3-2-6-16(17)19/h2-3,6-7,13-15,27,29H,1,4-5,8-12H2,(H,28,30,31)/t15-/m0/s1

Standard InChI Key:  CYFIMAMUCGZHIA-HNNXBMFYSA-N

Molfile:  

 
     RDKit          2D

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   17.1338   -4.2038    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.1349   -6.5060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1 30  1  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4779834

   ---

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: 429.49

Molecular Weight (Monoisotopic): 429.2140

AlogP: 5.51

#Rotatable Bonds: 3

Polar Surface Area: 65.63

Molecular Species: BASE

HBA: 4

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.84

CX LogP: 5.04

CX LogD: 2.65

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.51

Np Likeness Score: -0.38

References

1.  (2019)  Inhibitors of cyclin-dependent kinase 7 (cdk7), 

Source

Source(1):

• Patent Bioactivity Data