N-(4-(1,3,4-Oxadiazol-2-yl)phenyl)-N-(1-(1H-indol-3-yl)-2-oxo-2-(phenethylamino)ethyl)-2-chloroacetamide

ID: ALA4857061

PubChem CID: 164615210

Max Phase: Preclinical

Molecular Formula: C28H24ClN5O3

Molecular Weight: 513.99

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NCCc1ccccc1)C(c1c[nH]c2ccccc12)N(C(=O)CCl)c1ccc(-c2nnco2)cc1

Standard InChI:  InChI=1S/C28H24ClN5O3/c29-16-25(35)34(21-12-10-20(11-13-21)28-33-32-18-37-28)26(23-17-31-24-9-5-4-8-22(23)24)27(36)30-15-14-19-6-2-1-3-7-19/h1-13,17-18,26,31H,14-16H2,(H,30,36)

Standard InChI Key:  RYWKZZGMNHKNSD-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4857061

   ---

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: 513.99

Molecular Weight (Monoisotopic): 513.1568

AlogP: 4.89

#Rotatable Bonds: 9

Polar Surface Area: 104.12

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.56

CX LogD: 3.56

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.27

Np Likeness Score: -1.31

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