N-(4-((1R,3R)-3-(5-((5-tert-butyloxazol-2-yl)methylthio)thiazol-2-ylamino)cyclohexyloxy)phenyl)acrylamide

ID: ALA4788401

Chembl Id: CHEMBL4788401

PubChem CID: 137358314

Max Phase: Preclinical

Molecular Formula: C26H32N4O3S2

Molecular Weight: 512.70

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC(=O)Nc1ccc(O[C@@H]2CCC[C@@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1

Standard InChI:  InChI=1S/C26H32N4O3S2/c1-5-22(31)29-17-9-11-19(12-10-17)32-20-8-6-7-18(13-20)30-25-28-15-24(35-25)34-16-23-27-14-21(33-23)26(2,3)4/h5,9-12,14-15,18,20H,1,6-8,13,16H2,2-4H3,(H,28,30)(H,29,31)/t18-,20-/m1/s1

Standard InChI Key:  CWZJACZPSOWPBL-UYAOXDASSA-N

Alternative Forms

1. Parent:

   

   ALA4788401

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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: 512.70

Molecular Weight (Monoisotopic): 512.1916

AlogP: 6.65

#Rotatable Bonds: 9

Polar Surface Area: 89.28

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 3.26

CX LogP: 5.14

CX LogD: 5.14

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.25

Np Likeness Score: -0.84

References

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

Source

Source(1):

• Patent Bioactivity Data