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

ID: ALA4467938

Chembl Id: CHEMBL4467938

PubChem CID: 151400320

Max Phase: Preclinical

Molecular Formula: C18H12Cl2N2O3

Molecular Weight: 375.21

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C18H12Cl2N2O3/c1-2-16(23)21-11-4-6-15-12(8-11)17(24)18(25)22(15)9-10-3-5-13(19)14(20)7-10/h2-8H,1,9H2,(H,21,23)

Standard InChI Key:  OWIPEIFHTCVFFY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4467938

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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: 375.21

Molecular Weight (Monoisotopic): 374.0225

AlogP: 3.85

#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: 3.74

CX LogD: 3.74

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.65

Np Likeness Score: -1.31

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