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

ID: ALA4743966

Chembl Id: CHEMBL4743966

PubChem CID: 137358285

Max Phase: Preclinical

Molecular Formula: C27H33N5O3S2

Molecular Weight: 539.73

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)c(C)c1

Standard InChI:  InChI=1S/C27H33N5O3S2/c1-6-22(33)30-18-9-10-20(17(2)12-18)25(34)32-11-7-8-19(15-32)31-26-29-14-24(37-26)36-16-23-28-13-21(35-23)27(3,4)5/h6,9-10,12-14,19H,1,7-8,11,15-16H2,2-5H3,(H,29,31)(H,30,33)/t19-/m1/s1

Standard InChI Key:  PUKOPYOXBSKIHX-LJQANCHMSA-N

Alternative Forms

1. Parent:

   

   ALA4743966

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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: 539.73

Molecular Weight (Monoisotopic): 539.2025

AlogP: 5.87

#Rotatable Bonds: 8

Polar Surface Area: 100.36

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.97

CX Basic pKa: 3.26

CX LogP: 4.55

CX LogD: 4.55

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.27

Np Likeness Score: -1.67

References

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

Source

Source(1):

• Patent Bioactivity Data