N-(1-(3,4-Dichlorobenzyl)-2,3-dioxoindolin-5-yl)butyramide

ID: ALA4445172

Chembl Id: CHEMBL4445172

PubChem CID: 153523070

Max Phase: Preclinical

Molecular Formula: C19H16Cl2N2O3

Molecular Weight: 391.25

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCC(=O)Nc1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(Cl)c(Cl)c1

Standard InChI:  InChI=1S/C19H16Cl2N2O3/c1-2-3-17(24)22-12-5-7-16-13(9-12)18(25)19(26)23(16)10-11-4-6-14(20)15(21)8-11/h4-9H,2-3,10H2,1H3,(H,22,24)

Standard InChI Key:  RVYQKXPPVNRSQA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4445172

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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: 391.25

Molecular Weight (Monoisotopic): 390.0538

AlogP: 4.46

#Rotatable Bonds: 5

Polar Surface Area: 66.48

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.91

CX Basic pKa:

CX LogP: 4.13

CX LogD: 4.13

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.77

Np Likeness Score: -1.56

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