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

ID: ALA4521238

Chembl Id: CHEMBL4521238

PubChem CID: 155542337

Max Phase: Preclinical

Molecular Formula: C21H16N4O4

Molecular Weight: 388.38

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C21H16N4O4/c1-2-6-17(26)22-14-9-10-16-15(11-14)19(27)21(28)25(16)12-18-23-20(24-29-18)13-7-4-3-5-8-13/h2-11H,12H2,1H3,(H,22,26)/b6-2+

Standard InChI Key:  LFTBEFAJHPKXHT-QHHAFSJGSA-N

Alternative Forms

1. Parent:

   

   ALA4521238

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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: 388.38

Molecular Weight (Monoisotopic): 388.1172

AlogP: 2.98

#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:

CX Basic pKa:

CX LogP: 3.19

CX LogD: 3.19

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.53

Np Likeness Score: -1.64

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