N-(4-(3-(5-((5-tert-butyloxazol-2-yl)methylthio)thiazol-2-ylamino)piperidine-1-carbonyl)-3-methoxyphenyl)acrylamide

ID: ALA4746993

Chembl Id: CHEMBL4746993

PubChem CID: 137358477

Max Phase: Preclinical

Molecular Formula: C27H33N5O4S2

Molecular Weight: 555.73

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC(=O)Nc1ccc(C(=O)N2CCCC(Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)c(OC)c1

Standard InChI:  InChI=1S/C27H33N5O4S2/c1-6-22(33)30-17-9-10-19(20(12-17)35-5)25(34)32-11-7-8-18(15-32)31-26-29-14-24(38-26)37-16-23-28-13-21(36-23)27(2,3)4/h6,9-10,12-14,18H,1,7-8,11,15-16H2,2-5H3,(H,29,31)(H,30,33)

Standard InChI Key:  BLVLYWOLAOAKQM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4746993

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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: 555.73

Molecular Weight (Monoisotopic): 555.1974

AlogP: 5.57

#Rotatable Bonds: 9

Polar Surface Area: 109.59

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.69

CX Basic pKa: 3.26

CX LogP: 3.88

CX LogD: 3.88

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.26

Np Likeness Score: -1.55

References

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

Source

Source(1):

• Patent Bioactivity Data