(2Z,3E)-3-((2-oxo-2-(piperazin-1-yl)ethoxy)imino)-[2,3'-biindolinylidene]-2'-one hydrochloride

ID: ALA5195819

Chembl Id: CHEMBL5195819

PubChem CID: 168287653

Max Phase: Preclinical

Molecular Formula: C22H22ClN5O3

Molecular Weight: 403.44

Names and Identifiers

Canonical SMILES:  Cl.O=C1Nc2ccccc2/C1=C1/Nc2ccccc2/C1=N\OCC(=O)N1CCNCC1

Standard InChI:  InChI=1S/C22H21N5O3.ClH/c28-18(27-11-9-23-10-12-27)13-30-26-20-15-6-2-4-8-17(15)24-21(20)19-14-5-1-3-7-16(14)25-22(19)29;/h1-8,23-24H,9-13H2,(H,25,29);1H/b21-19-,26-20+;

Standard InChI Key:  PSWGWAASIOJSFB-UFJWZKLXSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 403.44

Molecular Weight (Monoisotopic): 403.1644

AlogP: 1.63

#Rotatable Bonds: 3

Polar Surface Area: 95.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.69

CX Basic pKa: 7.82

CX LogP: 0.75

CX LogD: 0.19

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.53

Np Likeness Score: -0.43

References

1. Lee JH, Shin JE, Kim W, Jeong P, Kim MJ, Oh SJ, Lee HJ, Park HW, Han SY, Kim YC..  (2022)  Discovery of indirubin-3'-aminooxy-acetamide derivatives as potent and selective FLT3/D835Y mutant kinase inhibitors for acute myeloid leukemia.,  237  [PMID:35489222] [10.1016/j.ejmech.2022.114356]

Source

Source(1):

• Scientific Literature