N-(3-chloro-4-methoxyphenyl)-N-(2-oxo-2-(phenethylamino)-1-(thiophen-2-yl)ethyl)-3-(trimethylsilyl)propiolamide

ID: ALA4760983

PubChem CID: 162660207

Max Phase: Preclinical

Molecular Formula: C27H29ClN2O3SSi

Molecular Weight: 525.15

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(N(C(=O)C#C[Si](C)(C)C)C(C(=O)NCCc2ccccc2)c2cccs2)cc1Cl

Standard InChI:  InChI=1S/C27H29ClN2O3SSi/c1-33-23-13-12-21(19-22(23)28)30(25(31)15-18-35(2,3)4)26(24-11-8-17-34-24)27(32)29-16-14-20-9-6-5-7-10-20/h5-13,17,19,26H,14,16H2,1-4H3,(H,29,32)

Standard InChI Key:  BVTWNCLPYQNFLW-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   18.5564   -5.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2680   -6.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9854   -5.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9826   -4.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2662   -4.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2638   -3.6086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9780   -3.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9755   -2.3704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6946   -3.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5513   -3.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5488   -2.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7015   -6.0861    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.2678   -6.9135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5564   -7.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8370   -3.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8395   -4.4383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9752   -3.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2592   -3.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5454   -3.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5474   -4.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2690   -4.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9799   -4.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2112   -1.8892    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.9551   -1.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1295   -1.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8782   -1.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4100   -4.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1287   -4.4165    0.0000 Si  0  0  0  0  0  4  0  0  0  0  0  0
   22.8356   -3.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1374   -5.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8357   -4.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 12 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 12  2  0
 10 31  3  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4760983

   ---

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: 525.15

Molecular Weight (Monoisotopic): 524.1357

AlogP: ┄

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HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

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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