N-(1-(3,4-Dichlorobenzyl)-2,3-dioxoindolin-5-yl)benzamide

ID: ALA4513983

Chembl Id: CHEMBL4513983

PubChem CID: 151615815

Max Phase: Preclinical

Molecular Formula: C22H14Cl2N2O3

Molecular Weight: 425.27

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(Cl)c(Cl)c1)c1ccccc1

Standard InChI:  InChI=1S/C22H14Cl2N2O3/c23-17-8-6-13(10-18(17)24)12-26-19-9-7-15(11-16(19)20(27)22(26)29)25-21(28)14-4-2-1-3-5-14/h1-11H,12H2,(H,25,28)

Standard InChI Key:  QNLVLSRQIIOFJV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4513983

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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: 425.27

Molecular Weight (Monoisotopic): 424.0381

AlogP: 4.98

#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:

CX Basic pKa:

CX LogP: 4.84

CX LogD: 4.84

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.60

Np Likeness Score: -1.50

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