N-(1-(1H-Indol-3-yl)-2-oxo-2-(phenethylamino)ethyl)-2-chloro-N-(4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl)acetamide

ID: ALA4875408

PubChem CID: 164626793

Max Phase: Preclinical

Molecular Formula: C29H26ClN5O3

Molecular Weight: 528.01

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1noc(-c2ccc(N(C(=O)CCl)C(C(=O)NCCc3ccccc3)c3c[nH]c4ccccc34)cc2)n1

Standard InChI:  InChI=1S/C29H26ClN5O3/c1-19-33-29(38-34-19)21-11-13-22(14-12-21)35(26(36)17-30)27(24-18-32-25-10-6-5-9-23(24)25)28(37)31-16-15-20-7-3-2-4-8-20/h2-14,18,27,32H,15-17H2,1H3,(H,31,37)

Standard InChI Key:  JUFXXESEJSMBLP-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4875408

   ---

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: 528.01

Molecular Weight (Monoisotopic): 527.1724

AlogP: 5.20

#Rotatable Bonds: 9

Polar Surface Area: 104.12

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.09

CX LogD: 5.09

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.26

Np Likeness Score: -1.32

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