Ethyl 4-(2-Chloro-N-(2-((4-chlorophenethyl)amino)-1-(1H-indol-3-yl)-2-oxoethyl)acetamido)benzoate

ID: ALA4866818

PubChem CID: 164621797

Max Phase: Preclinical

Molecular Formula: C29H27Cl2N3O4

Molecular Weight: 552.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1ccc(N(C(=O)CCl)C(C(=O)NCCc2ccc(Cl)cc2)c2c[nH]c3ccccc23)cc1

Standard InChI:  InChI=1S/C29H27Cl2N3O4/c1-2-38-29(37)20-9-13-22(14-10-20)34(26(35)17-30)27(24-18-33-25-6-4-3-5-23(24)25)28(36)32-16-15-19-7-11-21(31)12-8-19/h3-14,18,27,33H,2,15-17H2,1H3,(H,32,36)

Standard InChI Key:  SNOWDYONYBOUJJ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   12.9254  -26.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6402  -26.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6384  -25.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3537  -25.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.1504  -26.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6349  -25.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1425  -25.3161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4077  -27.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4715  -28.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2146  -27.6060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7637  -26.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1785  -29.7920    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   13.7562  -29.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4088  -25.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2168  -25.3142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7649  -24.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5729  -24.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1491  -24.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3992  -29.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8495  -30.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1070  -31.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5579  -31.7420    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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  3  6  2  0
  5  4  2  0
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 27 31  2  0
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 32 33  2  0
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 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 32  1  0
 35 38  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4866818

   ---

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: 552.46

Molecular Weight (Monoisotopic): 551.1379

AlogP: 5.67

#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: 5.52

CX LogD: 5.52

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.20

Np Likeness Score: -1.00

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