2-Chloro-N-(1-(3,4-dichlorobenzyl)-2,3-dioxoindolin-5-yl)acetamide

ID: ALA4438893

Chembl Id: CHEMBL4438893

PubChem CID: 149941375

Max Phase: Preclinical

Molecular Formula: C17H11Cl3N2O3

Molecular Weight: 397.64

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CCl)Nc1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(Cl)c(Cl)c1

Standard InChI:  InChI=1S/C17H11Cl3N2O3/c18-7-15(23)21-10-2-4-14-11(6-10)16(24)17(25)22(14)8-9-1-3-12(19)13(20)5-9/h1-6H,7-8H2,(H,21,23)

Standard InChI Key:  CPHOGWQSGAPBLS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4438893

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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: 397.64

Molecular Weight (Monoisotopic): 395.9835

AlogP: 3.90

#Rotatable Bonds: 4

Polar Surface Area: 66.48

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.22

CX Basic pKa:

CX LogP: 3.52

CX LogD: 3.52

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.63

Np Likeness Score: -1.63

References

1. Yu S, Liu Y, Zhang Z, Zhang J, Zhao G..  (2019)  Design, synthesis and biological evaluation of novel 2,3-indolinedione derivatives against mantle cell lymphoma.,  27  (15): [PMID:31229421] [10.1016/j.bmc.2019.06.009]

Source

Source(1):

• Scientific Literature