1-(4-(bis(4-chlorophenyl)methyl)piperazin-1-yl)-3-(trimethylsilyl)prop-2-yn-1-one

ID: ALA4765119

PubChem CID: 162660841

Max Phase: Preclinical

Molecular Formula: C23H26Cl2N2OSi

Molecular Weight: 445.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[Si](C)(C)C#CC(=O)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1

Standard InChI:  InChI=1S/C23H26Cl2N2OSi/c1-29(2,3)17-12-22(28)26-13-15-27(16-14-26)23(18-4-8-20(24)9-5-18)19-6-10-21(25)11-7-19/h4-11,23H,13-16H2,1-3H3

Standard InChI Key:  YYGAAJYVNPSYKN-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   39.5760  -14.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5760  -16.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9925  -14.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5785  -13.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7526  -13.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3424  -14.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7545  -14.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7519  -16.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3416  -17.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7520  -17.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5813  -17.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9921  -17.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3413  -12.7808    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   38.3426  -18.4920    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   40.8157  -15.6380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.2261  -16.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2261  -14.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.0511  -14.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4657  -15.6380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.2907  -15.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.0511  -16.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.7011  -14.9230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   43.7011  -16.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.1176  -17.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.5299  -17.7768    0.0000 Si  0  0  0  0  0  4  0  0  0  0  0  0
   44.1213  -18.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.3549  -17.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.9365  -18.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 16 18  1  0
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 17 22  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 21 23  2  0
 21 24  1  0
 24 25  3  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4765119

   ---

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: 445.47

Molecular Weight (Monoisotopic): 444.1191

AlogP: ┄

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HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

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CX LogD: ┄

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QED Weighted: ┄

Np Likeness Score: ┄

References

1. Eaton JK,Furst L,Cai LL,Viswanathan VS,Schreiber SL.  (2020)  Structure-activity relationships of GPX4 inhibitor warheads.,  30  (23.0): [PMID:32920142] [10.1016/j.bmcl.2020.127538]

Source

Source(1):

• Scientific Literature