1-(4-Acrylamidobenzoyl)-N-(5-(((5-(tert-butyl)oxazol-2-yl)methyl)thio)thiazol-2-yl)piperidine-3-carboxamide

ID: ALA4644893

Chembl Id: CHEMBL4644893

PubChem CID: 137358146

Max Phase: Preclinical

Molecular Formula: C27H31N5O4S2

Molecular Weight: 553.71

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC(=O)Nc1ccc(C(=O)N2CCCC(C(=O)Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1

Standard InChI:  InChI=1S/C27H31N5O4S2/c1-5-21(33)30-19-10-8-17(9-11-19)25(35)32-12-6-7-18(15-32)24(34)31-26-29-14-23(38-26)37-16-22-28-13-20(36-22)27(2,3)4/h5,8-11,13-14,18H,1,6-7,12,15-16H2,2-4H3,(H,30,33)(H,29,31,34)

Standard InChI Key:  HTFBNTYFTGIOEK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4644893

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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: 553.71

Molecular Weight (Monoisotopic): 553.1817

AlogP: 5.34

#Rotatable Bonds: 8

Polar Surface Area: 117.43

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.94

CX Basic pKa: 0.54

CX LogP: 3.96

CX LogD: 3.85

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.29

Np Likeness Score: -1.75

References

1. Liu Y, Hao M, Leggett AL, Gao Y, Ficarro SB, Che J, He Z, Olson CM, Marto JA, Kwiatkowski NP, Zhang T, Gray NS..  (2020)  Discovery of MFH290: A Potent and Highly Selective Covalent Inhibitor for Cyclin-Dependent Kinase 12/13.,  63  (13): [PMID:32502343] [10.1021/acs.jmedchem.9b01929]

2.  (2020)  Inhibitors of cyclin-dependent kinases, 

Source

Source(2):

• Scientific Literature
• Patent Bioactivity Data