3-Acrylamido-N-(5-(((5-(tert-butyl)oxazol-2-yl)methyl)thio)thiazol-2-yl)benzamide

ID: ALA4643057

Chembl Id: CHEMBL4643057

PubChem CID: 137358277

Max Phase: Preclinical

Molecular Formula: C21H22N4O3S2

Molecular Weight: 442.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC(=O)Nc1cccc(C(=O)Nc2ncc(SCc3ncc(C(C)(C)C)o3)s2)c1

Standard InChI:  InChI=1S/C21H22N4O3S2/c1-5-16(26)24-14-8-6-7-13(9-14)19(27)25-20-23-11-18(30-20)29-12-17-22-10-15(28-17)21(2,3)4/h5-11H,1,12H2,2-4H3,(H,24,26)(H,23,25,27)

Standard InChI Key:  HMAJGFYNRRZUJX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4643057

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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: 442.57

Molecular Weight (Monoisotopic): 442.1133

AlogP: 5.10

#Rotatable Bonds: 7

Polar Surface Area: 97.12

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.38

CX Basic pKa: 0.56

CX LogP: 4.09

CX LogD: 4.09

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.39

Np Likeness Score: -1.65

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