N-(1-(1H-Indol-3-yl)-2-oxo-2-(phenethylamino)ethyl)-2-chloro-N-(4-cyanophenyl)acetamide

ID: ALA4857735

PubChem CID: 164617534

Max Phase: Preclinical

Molecular Formula: C27H23ClN4O2

Molecular Weight: 470.96

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#Cc1ccc(N(C(=O)CCl)C(C(=O)NCCc2ccccc2)c2c[nH]c3ccccc23)cc1

Standard InChI:  InChI=1S/C27H23ClN4O2/c28-16-25(33)32(21-12-10-20(17-29)11-13-21)26(23-18-31-24-9-5-4-8-22(23)24)27(34)30-15-14-19-6-2-1-3-7-19/h1-13,18,26,31H,14-16H2,(H,30,34)

Standard InChI Key:  ZJNUDHWUWAERDJ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   12.4701  -24.7394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1847  -25.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1829  -23.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9520  -25.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4015  -26.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6580  -27.1680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   16.0157  -26.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7589  -25.9369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3079  -25.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7228  -28.1226    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.1082  -27.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8230  -26.8930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.5924  -23.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3008  -27.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7509  -28.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9438  -28.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3944  -28.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6517  -29.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.9481  -23.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4962  -22.8612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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 31 32  2  0
 32 27  1  0
 33 34  3  0
 23 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4857735

   ---

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: 470.96

Molecular Weight (Monoisotopic): 470.1510

AlogP: 4.71

#Rotatable Bonds: 8

Polar Surface Area: 88.99

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.41

CX LogD: 4.41

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.37

Np Likeness Score: -1.16

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