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

ID: ALA4642634

PubChem CID: 156016591

Max Phase: Preclinical

Molecular Formula: C27H30N6O2S

Molecular Weight: 502.64

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C27H30N6O2S/c1-4-5-6-10-26(34)33-15-13-32(14-16-33)25-18-24(29-20(2)30-25)31-27-28-19-23(36-27)12-11-21-8-7-9-22(17-21)35-3/h1,7-9,11-12,17-19H,5-6,10,13-16H2,2-3H3,(H,28,29,30,31)/b12-11+

Standard InChI Key:  CXUCSGMCTDBENO-VAWYXSNFSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4642634

   ---

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: 502.64

Molecular Weight (Monoisotopic): 502.2151

AlogP: 4.62

#Rotatable Bonds: 9

Polar Surface Area: 83.48

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.83

CX Basic pKa: 6.49

CX LogP: 5.39

CX LogD: 5.34

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.34

Np Likeness Score: -1.52

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