(E)-N-(4-(3-(5-((5-tert-butyloxazol-2-yl)methylthio)thiazol-2-ylamino)piperidin-1-ylsulfonyl)phenyl)-4-(dimethylamino)but-2-enamide

ID: ALA4744850

PubChem CID: 146646204

Max Phase: Preclinical

Molecular Formula: C28H38N6O4S3

Molecular Weight: 618.85

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)C/C=C/C(=O)Nc1ccc(S(=O)(=O)N2CCCC(Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1

Standard InChI:  InChI=1S/C28H38N6O4S3/c1-28(2,3)23-16-29-25(38-23)19-39-26-17-30-27(40-26)32-21-8-6-15-34(18-21)41(36,37)22-12-10-20(11-13-22)31-24(35)9-7-14-33(4)5/h7,9-13,16-17,21H,6,8,14-15,18-19H2,1-5H3,(H,30,32)(H,31,35)/b9-7+

Standard InChI Key:  MKDYTOGJVAOMKI-VQHVLOKHSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4744850

   ---

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: 618.85

Molecular Weight (Monoisotopic): 618.2117

AlogP: 5.04

#Rotatable Bonds: 11

Polar Surface Area: 120.67

Molecular Species: BASE

HBA: 10

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.64

CX Basic pKa: 8.81

CX LogP: 3.61

CX LogD: 2.19

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.22

Np Likeness Score: -1.73

References

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

Source

Source(1):

• Patent Bioactivity Data