(E)-1-(4-(6-((5-(3-Fluorostyryl)thiazol-2-yl)amino)-2-methylpyrimidin-4-yl)piperazin-1-yl)hex-5-yn-1-one

ID: ALA4642122

PubChem CID: 156016528

Max Phase: Preclinical

Molecular Formula: C26H27FN6OS

Molecular Weight: 490.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C#CCCCC(=O)N1CCN(c2cc(Nc3ncc(/C=C/c4cccc(F)c4)s3)nc(C)n2)CC1

Standard InChI:  InChI=1S/C26H27FN6OS/c1-3-4-5-9-25(34)33-14-12-32(13-15-33)24-17-23(29-19(2)30-24)31-26-28-18-22(35-26)11-10-20-7-6-8-21(27)16-20/h1,6-8,10-11,16-18H,4-5,9,12-15H2,2H3,(H,28,29,30,31)/b11-10+

Standard InChI Key:  NRAMCQQQJOMLHN-ZHACJKMWSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4642122

   ---

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: 490.61

Molecular Weight (Monoisotopic): 490.1951

AlogP: 4.75

#Rotatable Bonds: 8

Polar Surface Area: 74.25

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.83

CX Basic pKa: 6.49

CX LogP: 5.74

CX LogD: 5.68

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.36

Np Likeness Score: -1.79

References

1. Yang Y, Gao H, Sun X, Sun Y, Qiu Y, Weng Q, Rao Y..  (2020)  Global PROTAC Toolbox for Degrading BCR-ABL Overcomes Drug-Resistant Mutants and Adverse Effects.,  63  (15): [PMID:32657579] [10.1021/acs.jmedchem.0c00967]

Source

Source(1):

• Scientific Literature