Ethyl 4-(N-(1-(1H-Indol-3-yl)-2-oxo-2-(phenethylamino)ethyl)-2-chloroacetamido)benzoate

ID: ALA4858593

PubChem CID: 164611466

Max Phase: Preclinical

Molecular Formula: C29H28ClN3O4

Molecular Weight: 518.01

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1ccc(N(C(=O)CCl)C(C(=O)NCCc2ccccc2)c2c[nH]c3ccccc23)cc1

Standard InChI:  InChI=1S/C29H28ClN3O4/c1-2-37-29(36)21-12-14-22(15-13-21)33(26(34)18-30)27(24-19-32-25-11-7-6-10-23(24)25)28(35)31-17-16-20-8-4-3-5-9-20/h3-15,19,27,32H,2,16-18H2,1H3,(H,31,35)

Standard InChI Key:  OEROJTOSDJNKSS-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4858593

   ---

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: 518.01

Molecular Weight (Monoisotopic): 517.1768

AlogP: 5.02

#Rotatable Bonds: 10

Polar Surface Area: 91.50

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: ┄

CX LogP: 4.92

CX LogD: 4.92

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.23

Np Likeness Score: -0.88

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