Ethyl 4-(N-(1-(1H-Indol-3-yl)-2-((3-methoxyphenethyl)amino)-2-oxoethyl)-2-chloroacetamido)benzoate

ID: ALA4870663

PubChem CID: 164625242

Max Phase: Preclinical

Molecular Formula: C30H30ClN3O5

Molecular Weight: 548.04

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1ccc(N(C(=O)CCl)C(C(=O)NCCc2cccc(OC)c2)c2c[nH]c3ccccc23)cc1

Standard InChI:  InChI=1S/C30H30ClN3O5/c1-3-39-30(37)21-11-13-22(14-12-21)34(27(35)18-31)28(25-19-33-26-10-5-4-9-24(25)26)29(36)32-16-15-20-7-6-8-23(17-20)38-2/h4-14,17,19,28,33H,3,15-16,18H2,1-2H3,(H,32,36)

Standard InChI Key:  AATRJDKNPFHVHM-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4870663

   ---

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: 548.04

Molecular Weight (Monoisotopic): 547.1874

AlogP: 5.03

#Rotatable Bonds: 11

Polar Surface Area: 100.73

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: 4.76

CX LogD: 4.76

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.20

Np Likeness Score: -0.90

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