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

ID: ALA4848813

PubChem CID: 164617782

Max Phase: Preclinical

Molecular Formula: C27H30ClN3O4

Molecular Weight: 496.01

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1ccc(N(C(=O)CCl)C(C(=O)NC2CCCCC2)c2c[nH]c3ccccc23)cc1

Standard InChI:  InChI=1S/C27H30ClN3O4/c1-2-35-27(34)18-12-14-20(15-13-18)31(24(32)16-28)25(26(33)30-19-8-4-3-5-9-19)22-17-29-23-11-7-6-10-21(22)23/h6-7,10-15,17,19,25,29H,2-5,8-9,16H2,1H3,(H,30,33)

Standard InChI Key:  VXKUUCJEVSTWBL-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   22.1861  -16.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9007  -16.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8989  -14.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.3738  -18.4297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1809  -18.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.4745  -17.1987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.0235  -16.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4385  -19.3842    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   25.7628  -15.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6683  -14.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4760  -14.9075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0241  -14.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8318  -14.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4086  -13.9582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   24.0842  -19.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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 26 30  2  0
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 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4848813

   ---

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: 496.01

Molecular Weight (Monoisotopic): 495.1925

AlogP: 5.11

#Rotatable Bonds: 8

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: ┄

CX Basic pKa: ┄

CX LogP: 4.70

CX LogD: 4.70

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.34

Np Likeness Score: -0.98

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