Ethyl 4-(2-Chloro-N-(2-oxo-2-(phenethylamino)-1-(1H-pyrrolo-[2,3-b]pyridin-3-yl)ethyl)acetamido)benzoate

ID: ALA4877321

PubChem CID: 164629168

Max Phase: Preclinical

Molecular Formula: C28H27ClN4O4

Molecular Weight: 519.00

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1ccc(N(C(=O)CCl)C(C(=O)NCCc2ccccc2)c2c[nH]c3ncccc23)cc1

Standard InChI:  InChI=1S/C28H27ClN4O4/c1-2-37-28(36)20-10-12-21(13-11-20)33(24(34)17-29)25(23-18-32-26-22(23)9-6-15-30-26)27(35)31-16-14-19-7-4-3-5-8-19/h3-13,15,18,25H,2,14,16-17H2,1H3,(H,30,32)(H,31,35)

Standard InChI Key:  LHUNWYWTTKKZQM-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4877321

   ---

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: 519.00

Molecular Weight (Monoisotopic): 518.1721

AlogP: 4.41

#Rotatable Bonds: 10

Polar Surface Area: 104.39

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 3.25

CX LogP: 4.07

CX LogD: 4.07

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.24

Np Likeness Score: -1.08

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