N-(5-((5-tert-butyloxazol-2-yl)methylthio)thiazol-2-yl)-1-(4-(dimethylamino)but-2-enoyl)piperidine-4-carboxamide

ID: ALA4777844

Chembl Id: CHEMBL4777844

PubChem CID: 137358447

Max Phase: Preclinical

Molecular Formula: C23H33N5O3S2

Molecular Weight: 491.68

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)C/C=C/C(=O)N1CCC(C(=O)Nc2ncc(SCc3ncc(C(C)(C)C)o3)s2)CC1

Standard InChI:  InChI=1S/C23H33N5O3S2/c1-23(2,3)17-13-24-18(31-17)15-32-20-14-25-22(33-20)26-21(30)16-8-11-28(12-9-16)19(29)7-6-10-27(4)5/h6-7,13-14,16H,8-12,15H2,1-5H3,(H,25,26,30)/b7-6+

Standard InChI Key:  NMLSMKNXYWXSKI-VOTSOKGWSA-N

Alternative Forms

1. Parent:

   

   ALA4777844

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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: 491.68

Molecular Weight (Monoisotopic): 491.2025

AlogP: 4.02

#Rotatable Bonds: 8

Polar Surface Area: 91.57

Molecular Species: BASE

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.89

CX Basic pKa: 8.86

CX LogP: 1.41

CX LogD: 1.06

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.44

Np Likeness Score: -1.54

References

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

Source

Source(1):

• Patent Bioactivity Data