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

ID: ALA4780750

PubChem CID: 162663402

Max Phase: Preclinical

Molecular Formula: C30H35ClN2O3SSi

Molecular Weight: 567.23

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[Si](C#CC(=O)N(c1ccc(OC)c(Cl)c1)C(C(=O)NCCc1ccccc1)c1cccs1)(CC)CC

Standard InChI:  InChI=1S/C30H35ClN2O3SSi/c1-5-38(6-2,7-3)21-18-28(34)33(24-15-16-26(36-4)25(31)22-24)29(27-14-11-20-37-27)30(35)32-19-17-23-12-9-8-10-13-23/h8-16,20,22,29H,5-7,17,19H2,1-4H3,(H,32,35)

Standard InChI Key:  GEVDAHDMRKQNIT-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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 33 38  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4780750

   ---

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: 567.23

Molecular Weight (Monoisotopic): 566.1826

AlogP: ┄

#Rotatable Bonds: ┄

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HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

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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