N-(1-(1H-indol-3-yl)-2-oxo-2-(phenethylamino)ethyl)-2-chloro-N-(4-(oxazol-5-yl)phenyl)acetamide

ID: ALA4866635

PubChem CID: 164625038

Max Phase: Preclinical

Molecular Formula: C29H25ClN4O3

Molecular Weight: 513.00

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NCCc1ccccc1)C(c1c[nH]c2ccccc12)N(C(=O)CCl)c1ccc(-c2cnco2)cc1

Standard InChI:  InChI=1S/C29H25ClN4O3/c30-16-27(35)34(22-12-10-21(11-13-22)26-18-31-19-37-26)28(24-17-33-25-9-5-4-8-23(24)25)29(36)32-15-14-20-6-2-1-3-7-20/h1-13,17-19,28,33H,14-16H2,(H,32,36)

Standard InChI Key:  OUYHHQLCHZQHJK-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4866635

   ---

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: 513.00

Molecular Weight (Monoisotopic): 512.1615

AlogP: 5.49

#Rotatable Bonds: 9

Polar Surface Area: 91.23

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 0.79

CX LogP: 4.06

CX LogD: 4.06

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.26

Np Likeness Score: -0.99

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