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

ID: ALA4647144

PubChem CID: 156020260

Max Phase: Preclinical

Molecular Formula: C26H26F2N6OS

Molecular Weight: 508.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C#CCCCC(=O)N1CCN(c2cc(Nc3ncc(/C=C/c4ccc(F)c(F)c4)s3)nc(C)n2)CC1

Standard InChI:  InChI=1S/C26H26F2N6OS/c1-3-4-5-6-25(35)34-13-11-33(12-14-34)24-16-23(30-18(2)31-24)32-26-29-17-20(36-26)9-7-19-8-10-21(27)22(28)15-19/h1,7-10,15-17H,4-6,11-14H2,2H3,(H,29,30,31,32)/b9-7+

Standard InChI Key:  PCXCLNAEWVNORT-VQHVLOKHSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4647144

   ---

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: 508.60

Molecular Weight (Monoisotopic): 508.1857

AlogP: 4.89

#Rotatable Bonds: 8

Polar Surface Area: 74.25

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.83

CX Basic pKa: 6.49

CX LogP: 5.88

CX LogD: 5.83

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.35

Np Likeness Score: -1.80

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