N-(4-(3-(5-(((5-tert-butyloxazol-2-yl)methoxy)methyl)thiazol-2-ylamino)piperidine-1-carbonyl)phenyl)acrylamide

ID: ALA4764719

PubChem CID: 146646611

Max Phase: Preclinical

Molecular Formula: C27H33N5O4S

Molecular Weight: 523.66

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC(=O)Nc1ccc(C(=O)N2CCCC(Nc3ncc(COCc4ncc(C(C)(C)C)o4)s3)C2)cc1

Standard InChI:  InChI=1S/C27H33N5O4S/c1-5-23(33)30-19-10-8-18(9-11-19)25(34)32-12-6-7-20(15-32)31-26-29-13-21(37-26)16-35-17-24-28-14-22(36-24)27(2,3)4/h5,8-11,13-14,20H,1,6-7,12,15-17H2,2-4H3,(H,29,31)(H,30,33)

Standard InChI Key:  YPSQOIGPBAPUFM-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4764719

   ---

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: 523.66

Molecular Weight (Monoisotopic): 523.2253

AlogP: 4.99

#Rotatable Bonds: 9

Polar Surface Area: 109.59

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.94

CX Basic pKa: 3.44

CX LogP: 3.56

CX LogD: 3.56

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.38

Np Likeness Score: -1.59

References

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

Source

Source(1):

• Patent Bioactivity Data