4-(3-(2-((S)-piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl)-1H-indol-6-yl)benzenesulfonamide

ID: ALA4780460

PubChem CID: 162662990

Max Phase: Preclinical

Molecular Formula: C24H23F3N6O2S

Molecular Weight: 516.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NS(=O)(=O)c1ccc(-c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)cc1

Standard InChI:  InChI=1S/C24H23F3N6O2S/c25-24(26,27)20-13-31-23(32-16-2-1-9-29-11-16)33-22(20)19-12-30-21-10-15(5-8-18(19)21)14-3-6-17(7-4-14)36(28,34)35/h3-8,10,12-13,16,29-30H,1-2,9,11H2,(H2,28,34,35)(H,31,32,33)/t16-/m0/s1

Standard InChI Key:  WOSCFDBVQAKFEG-INIZCTEOSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4780460

   ---

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: 516.55

Molecular Weight (Monoisotopic): 516.1555

AlogP: 4.12

#Rotatable Bonds: 5

Polar Surface Area: 125.79

Molecular Species: BASE

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.29

CX Basic pKa: 9.34

CX LogP: 3.30

CX LogD: 1.59

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.32

Np Likeness Score: -0.92

References

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

Source

Source(1):

• Patent Bioactivity Data