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

ID: ALA4462276

Chembl Id: CHEMBL4462276

PubChem CID: 151715137

Max Phase: Preclinical

Molecular Formula: C21H16N4O4

Molecular Weight: 388.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1C(=O)N(Cc2nc(-c3ccccc3)no2)c2ccc(NC(=O)C3CC3)cc21

Standard InChI:  InChI=1S/C21H16N4O4/c26-18-15-10-14(22-20(27)13-6-7-13)8-9-16(15)25(21(18)28)11-17-23-19(24-29-17)12-4-2-1-3-5-12/h1-5,8-10,13H,6-7,11H2,(H,22,27)

Standard InChI Key:  RHJXTXCBNJPMPB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4462276

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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: 2.81

#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: 13.74

CX Basic pKa:

CX LogP: 2.79

CX LogD: 2.79

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.67

Np Likeness Score: -2.05

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