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

ID: ALA4566989

Chembl Id: CHEMBL4566989

PubChem CID: 151934309

Max Phase: Preclinical

Molecular Formula: C20H16N4O4

Molecular Weight: 376.37

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C20H16N4O4/c1-2-16(25)21-13-8-9-15-14(10-13)18(26)20(27)24(15)11-17-22-19(23-28-17)12-6-4-3-5-7-12/h3-10H,2,11H2,1H3,(H,21,25)

Standard InChI Key:  SZLPHQQUWUARAS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4566989

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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: 376.37

Molecular Weight (Monoisotopic): 376.1172

AlogP: 2.81

#Rotatable Bonds: 5

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: 13.91

CX Basic pKa:

CX LogP: 2.72

CX LogD: 2.72

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.69

Np Likeness Score: -2.01

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