(R,E)-N-(4-(3-(5-((5-tert-butyloxazol-2-yl)methylthio)thiazol-2-ylamino)pyrrolidine-1-carbonyl)phenyl)-4-(dimethylamino)but-2-enamide

ID: ALA4758168

PubChem CID: 145749897

Max Phase: Preclinical

Molecular Formula: C28H36N6O3S2

Molecular Weight: 568.77

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1

Standard InChI:  InChI=1S/C28H36N6O3S2/c1-28(2,3)22-15-29-24(37-22)18-38-25-16-30-27(39-25)32-21-12-14-34(17-21)26(36)19-8-10-20(11-9-19)31-23(35)7-6-13-33(4)5/h6-11,15-16,21H,12-14,17-18H2,1-5H3,(H,30,32)(H,31,35)/b7-6+/t21-/m1/s1

Standard InChI Key:  ZXWDEAQOOQXIND-IRUYWQDXSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4758168

   ---

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: 568.77

Molecular Weight (Monoisotopic): 568.2290

AlogP: 5.10

#Rotatable Bonds: 10

Polar Surface Area: 103.60

Molecular Species: BASE

HBA: 9

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.90

CX Basic pKa: 8.81

CX LogP: 3.33

CX LogD: 1.91

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.26

Np Likeness Score: -1.63

References

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

Source

Source(1):

• Patent Bioactivity Data