1-(5-(3-(5-((5-tert-butyloxazol-2-yl)methylthio)thiazol-2-ylamino)piperidin-1-ylsulfonyl)indolin-1-yl)prop-2-en-1-one

ID: ALA4744627

PubChem CID: 137358312

Max Phase: Preclinical

Molecular Formula: C27H33N5O4S3

Molecular Weight: 587.79

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC(=O)N1CCc2cc(S(=O)(=O)N3CCCC(Nc4ncc(SCc5ncc(C(C)(C)C)o5)s4)C3)ccc21

Standard InChI:  InChI=1S/C27H33N5O4S3/c1-5-24(33)32-12-10-18-13-20(8-9-21(18)32)39(34,35)31-11-6-7-19(16-31)30-26-29-15-25(38-26)37-17-23-28-14-22(36-23)27(2,3)4/h5,8-9,13-15,19H,1,6-7,10-12,16-17H2,2-4H3,(H,29,30)

Standard InChI Key:  ZQNYFQLNCVPOKT-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4744627

   ---

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: 587.79

Molecular Weight (Monoisotopic): 587.1695

AlogP: 5.06

#Rotatable Bonds: 8

Polar Surface Area: 108.64

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 3.26

CX LogP: 3.70

CX LogD: 3.70

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.29

Np Likeness Score: -1.77

References

1.  (2020)  Inhibitors of cyclin-dependent kinases, 

Source

Source(1):

• Patent Bioactivity Data