2-Cyano-N'-(5-(morpholino sulfonyl)-2-oxoindolin-3-ylidene)aceto hydrazide

ID: ALA4282506

Chembl Id: CHEMBL4282506

PubChem CID: 145979089

Max Phase: Preclinical

Molecular Formula: C15H15N5O5S

Molecular Weight: 377.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#CCC(=O)N/N=C1\C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc21

Standard InChI:  InChI=1S/C15H15N5O5S/c16-4-3-13(21)18-19-14-11-9-10(1-2-12(11)17-15(14)22)26(23,24)20-5-7-25-8-6-20/h1-2,9H,3,5-8H2,(H,18,21)(H,17,19,22)

Standard InChI Key:  WPPDHWSWHZDVQN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4282506

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 377.38

Molecular Weight (Monoisotopic): 377.0794

AlogP: -0.61

#Rotatable Bonds: 4

Polar Surface Area: 140.96

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.76

CX Basic pKa: ┄

CX LogP: -0.84

CX LogD: -0.86

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.67

Np Likeness Score: -2.22

References

1. Ammar YA, Sh El-Sharief AM, Belal A, Abbas SY, Mohamed YA, Mehany ABM, Ragab A..  (2018)  Design, synthesis, antiproliferative activity, molecular docking and cell cycle analysis of some novel (morpholinosulfonyl) isatins with potential EGFR inhibitory activity.,  156  [PMID:30096580] [10.1016/j.ejmech.2018.06.061]

Source

Source(1):

• Scientific Literature