Ethyl 4-(N-(2-(Benzylamino)-1-(1H-indol-3-yl)-2-oxoethyl)-2-chloroacetamido)benzoate

ID: ALA4857142

PubChem CID: 164611406

Max Phase: Preclinical

Molecular Formula: C28H26ClN3O4

Molecular Weight: 503.99

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1ccc(N(C(=O)CCl)C(C(=O)NCc2ccccc2)c2c[nH]c3ccccc23)cc1

Standard InChI:  InChI=1S/C28H26ClN3O4/c1-2-36-28(35)20-12-14-21(15-13-20)32(25(33)16-29)26(23-18-30-24-11-7-6-10-22(23)24)27(34)31-17-19-8-4-3-5-9-19/h3-15,18,26,30H,2,16-17H2,1H3,(H,31,34)

Standard InChI Key:  UCVIZRHPYAZGGX-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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 36 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4857142

   ---

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: 503.99

Molecular Weight (Monoisotopic): 503.1612

AlogP: 4.97

#Rotatable Bonds: 9

Polar Surface Area: 91.50

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.74

CX Basic pKa: ┄

CX LogP: 4.63

CX LogD: 4.63

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.25

Np Likeness Score: -1.02

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