2-(Benzo[b]thiophen-3-yl)-2-(2-chloro-N-(4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl)acetamido)-N-phenethylacetamide

ID: ALA4869036

PubChem CID: 164621481

Max Phase: Preclinical

Molecular Formula: C29H25ClN4O3S

Molecular Weight: 545.06

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1noc(-c2ccc(N(C(=O)CCl)C(C(=O)NCCc3ccccc3)c3csc4ccccc34)cc2)n1

Standard InChI:  InChI=1S/C29H25ClN4O3S/c1-19-32-29(37-33-19)21-11-13-22(14-12-21)34(26(35)17-30)27(24-18-38-25-10-6-5-9-23(24)25)28(36)31-16-15-20-7-3-2-4-8-20/h2-14,18,27H,15-17H2,1H3,(H,31,36)

Standard InChI Key:  OYRVFBYHCQGAGW-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4869036

   ---

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: 545.06

Molecular Weight (Monoisotopic): 544.1336

AlogP: 5.93

#Rotatable Bonds: 9

Polar Surface Area: 88.33

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.83

CX LogD: 5.83

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.23

Np Likeness Score: -1.62

References

1. Xu C, Xiao Z, Wang J, Lai H, Zhang T, Guan Z, Xia M, Chen M, Ren L, He Y, Gao Y, Zhao C..  (2021)  Discovery of a Potent Glutathione Peroxidase 4 Inhibitor as a Selective Ferroptosis Inducer.,  64  (18.0): [PMID:34506134] [10.1021/acs.jmedchem.1c00569]

Source

Source(1):

• Scientific Literature