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

ID: ALA4540135

Chembl Id: CHEMBL4540135

PubChem CID: 150433084

Max Phase: Preclinical

Molecular Formula: C23H16Cl2N2O3

Molecular Weight: 439.30

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Cc1ccccc1)Nc1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(Cl)c(Cl)c1

Standard InChI:  InChI=1S/C23H16Cl2N2O3/c24-18-8-6-15(10-19(18)25)13-27-20-9-7-16(12-17(20)22(29)23(27)30)26-21(28)11-14-4-2-1-3-5-14/h1-10,12H,11,13H2,(H,26,28)

Standard InChI Key:  HKELWKFUKZSEAM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4540135

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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: 439.30

Molecular Weight (Monoisotopic): 438.0538

AlogP: 4.90

#Rotatable Bonds: 5

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: 13.69

CX Basic pKa:

CX LogP: 4.82

CX LogD: 4.82

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.58

Np Likeness Score: -1.53

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