1-(4-(((3R,5S)-5-(4-(7-(methylsulfonyl)-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-ylamino)piperidin-3-yloxy)methyl)piperidin-1-yl)prop-2-en-1-one

ID: ALA4776207

PubChem CID: 162643717

Max Phase: Preclinical

Molecular Formula: C28H33F3N6O4S

Molecular Weight: 606.67

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC(=O)N1CCC(CO[C@H]2CNC[C@@H](Nc3ncc(C(F)(F)F)c(-c4c[nH]c5c(S(C)(=O)=O)cccc45)n3)C2)CC1

Standard InChI:  InChI=1S/C28H33F3N6O4S/c1-3-24(38)37-9-7-17(8-10-37)16-41-19-11-18(12-32-13-19)35-27-34-15-22(28(29,30)31)25(36-27)21-14-33-26-20(21)5-4-6-23(26)42(2,39)40/h3-6,14-15,17-19,32-33H,1,7-13,16H2,2H3,(H,34,35,36)/t18-,19+/m0/s1

Standard InChI Key:  XNMLEQBZPRKCFV-RBUKOAKNSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4776207

   ---

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: 606.67

Molecular Weight (Monoisotopic): 606.2236

AlogP: 3.63

#Rotatable Bonds: 8

Polar Surface Area: 129.31

Molecular Species: BASE

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.73

CX Basic pKa: 8.73

CX LogP: 2.12

CX LogD: 0.77

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.33

Np Likeness Score: -0.79

References

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

Source

Source(1):

• Patent Bioactivity Data