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

ID: ALA4466074

Chembl Id: CHEMBL4466074

PubChem CID: 151437949

Max Phase: Preclinical

Molecular Formula: C19H14Cl2N2O3

Molecular Weight: 389.24

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(NC(=O)C3CC3)cc21

Standard InChI:  InChI=1S/C19H14Cl2N2O3/c20-14-5-1-10(7-15(14)21)9-23-16-6-4-12(22-18(25)11-2-3-11)8-13(16)17(24)19(23)26/h1,4-8,11H,2-3,9H2,(H,22,25)

Standard InChI Key:  PDXHJPPVTUEBIN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4466074

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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: 389.24

Molecular Weight (Monoisotopic): 388.0381

AlogP: 4.07

#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: 13.75

CX Basic pKa:

CX LogP: 3.77

CX LogD: 3.77

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.80

Np Likeness Score: -1.74

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