1-(4-(2-Methyl-6-((5-methylthiazol-2-yl)amino)pyrimidin-4-yl)-piperazin-1-yl)hex-5-yn-1-one

ID: ALA4641051

PubChem CID: 156015233

Max Phase: Preclinical

Molecular Formula: C19H24N6OS

Molecular Weight: 384.51

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C19H24N6OS/c1-4-5-6-7-18(26)25-10-8-24(9-11-25)17-12-16(21-15(3)22-17)23-19-20-13-14(2)27-19/h1,12-13H,5-11H2,2-3H3,(H,20,21,22,23)

Standard InChI Key:  MUQDTRNLLPIXHU-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   20.8449  -13.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5644  -13.3070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5741  -12.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8789  -12.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1594  -12.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.4841  -11.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7790  -10.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0597  -11.1913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0498  -12.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7502  -12.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3646  -10.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6505  -11.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9495  -10.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5385  -10.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8393  -10.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3812   -9.9559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2882  -12.0949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3055  -11.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6490  -10.7859    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.9205  -10.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7353  -10.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9723  -10.8101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4541   -9.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4641051

   ---

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: 384.51

Molecular Weight (Monoisotopic): 384.1732

AlogP: 2.75

#Rotatable Bonds: 6

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: 10.21

CX Basic pKa: 6.49

CX LogP: 3.56

CX LogD: 3.51

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.61

Np Likeness Score: -2.10

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