N-(2,3-Dioxo-1-((3-phenyl-1,2,4-oxadiazol-5-yl)methyl)indolin-5-yl)-2-phenylacetamide

ID: ALA4436962

Chembl Id: CHEMBL4436962

PubChem CID: 153523076

Max Phase: Preclinical

Molecular Formula: C25H18N4O4

Molecular Weight: 438.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Cc1ccccc1)Nc1ccc2c(c1)C(=O)C(=O)N2Cc1nc(-c2ccccc2)no1

Standard InChI:  InChI=1S/C25H18N4O4/c30-21(13-16-7-3-1-4-8-16)26-18-11-12-20-19(14-18)23(31)25(32)29(20)15-22-27-24(28-33-22)17-9-5-2-6-10-17/h1-12,14H,13,15H2,(H,26,30)

Standard InChI Key:  KIWGYWZMOVJCNZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4436962

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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: 438.44

Molecular Weight (Monoisotopic): 438.1328

AlogP: 3.65

#Rotatable Bonds: 6

Polar Surface Area: 105.40

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.68

CX Basic pKa:

CX LogP: 3.88

CX LogD: 3.88

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.46

Np Likeness Score: -1.80

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