(R)-4-acrylamidophenyl 3-(5-((5-tert-butyloxazol-2-yl)methylthio)thiazol-2-ylamino)piperidine-1-carboxylate

ID: ALA4785692

Chembl Id: CHEMBL4785692

PubChem CID: 137358535

Max Phase: Preclinical

Molecular Formula: C26H31N5O4S2

Molecular Weight: 541.70

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC(=O)Nc1ccc(OC(=O)N2CCC[C@@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1

Standard InChI:  InChI=1S/C26H31N5O4S2/c1-5-21(32)29-17-8-10-19(11-9-17)34-25(33)31-12-6-7-18(15-31)30-24-28-14-23(37-24)36-16-22-27-13-20(35-22)26(2,3)4/h5,8-11,13-14,18H,1,6-7,12,15-16H2,2-4H3,(H,28,30)(H,29,32)/t18-/m1/s1

Standard InChI Key:  UMHPDYCYVZAGAH-GOSISDBHSA-N

Alternative Forms

1. Parent:

   

   ALA4785692

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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: 541.70

Molecular Weight (Monoisotopic): 541.1817

AlogP: 5.92

#Rotatable Bonds: 8

Polar Surface Area: 109.59

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 3.26

CX LogP: 4.46

CX LogD: 4.46

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.27

Np Likeness Score: -1.42

References

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

Source

Source(1):

• Patent Bioactivity Data