N-(1-(3-(5-((5-tert-butyloxazol-2-yl)methylthio)thiazol-2-ylamino)piperidine-1-carbonyl)piperidin-4-yl)acrylamide

ID: ALA4776271

PubChem CID: 137358230

Max Phase: Preclinical

Molecular Formula: C25H36N6O3S2

Molecular Weight: 532.74

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC(=O)NC1CCN(C(=O)N2CCCC(Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)CC1

Standard InChI:  InChI=1S/C25H36N6O3S2/c1-5-20(32)28-17-8-11-30(12-9-17)24(33)31-10-6-7-18(15-31)29-23-27-14-22(36-23)35-16-21-26-13-19(34-21)25(2,3)4/h5,13-14,17-18H,1,6-12,15-16H2,2-4H3,(H,27,29)(H,28,32)

Standard InChI Key:  GAYYZQYKXQJXQA-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   34.8900  -12.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6354  -12.6606    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   36.1799  -12.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   39.9549  -14.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   32.0636   -9.8901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   29.2400   -9.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.2369   -9.8772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 32 33  1  0
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 33 35  2  0
 34 36  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4776271

   ---

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: 532.74

Molecular Weight (Monoisotopic): 532.2290

AlogP: 4.48

#Rotatable Bonds: 7

Polar Surface Area: 103.60

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 3.26

CX LogP: 2.09

CX LogD: 2.09

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.40

Np Likeness Score: -1.33

References

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

Source

Source(1):

• Patent Bioactivity Data