2-(1-(2,2-diethoxyethyl)-2-oxo-3-(3-p-tolylureido)indolin-3-yl)-2,2-difluoro-N-p-tolylacetamide

ID: ALA4635790

Chembl Id: CHEMBL4635790

PubChem CID: 156014216

Max Phase: Preclinical

Molecular Formula: C31H34F2N4O5

Molecular Weight: 580.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(CN1C(=O)C(NC(=O)Nc2ccc(C)cc2)(C(F)(F)C(=O)Nc2ccc(C)cc2)c2ccccc21)OCC

Standard InChI:  InChI=1S/C31H34F2N4O5/c1-5-41-26(42-6-2)19-37-25-10-8-7-9-24(25)30(28(37)39,36-29(40)35-23-17-13-21(4)14-18-23)31(32,33)27(38)34-22-15-11-20(3)12-16-22/h7-18,26H,5-6,19H2,1-4H3,(H,34,38)(H2,35,36,40)

Standard InChI Key:  KIVRJQVKNLCXEZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4635790

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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: 580.63

Molecular Weight (Monoisotopic): 580.2497

AlogP: 5.34

#Rotatable Bonds: 11

Polar Surface Area: 109.00

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.72

CX Basic pKa: ┄

CX LogP: 5.81

CX LogD: 5.81

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.27

Np Likeness Score: -0.84

References

1. Xiao Q, Yu JS, Wang Y, Ma D, Zhou J, Lou X..  (2020)  3-Difluoroalkyl Quaternary Oxindoles Inhibit Macrophage Pyroptosis by Blocking Inflammasome Recruitment of Caspase-1.,  11  (7): [PMID:32676145] [10.1021/acsmedchemlett.0c00070]

Source

Source(1):

• Scientific Literature