N-(3-((1H-indazol-5-yl)methylene)-2-oxoindolin-5-yl)-3-morpholinopropanamide

ID: ALA4743541

PubChem CID: 162646952

Max Phase: Preclinical

Molecular Formula: C23H23N5O3

Molecular Weight: 417.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CCN1CCOCC1)Nc1ccc2c(c1)/C(=C\c1ccc3[nH]ncc3c1)C(=O)N2

Standard InChI:  InChI=1S/C23H23N5O3/c29-22(5-6-28-7-9-31-10-8-28)25-17-2-4-21-18(13-17)19(23(30)26-21)12-15-1-3-20-16(11-15)14-24-27-20/h1-4,11-14H,5-10H2,(H,24,27)(H,25,29)(H,26,30)/b19-12+

Standard InChI Key:  VIXKNQDBQCQHPJ-XDHOZWIPSA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4743541

   ---

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: 417.47

Molecular Weight (Monoisotopic): 417.1801

AlogP: 2.72

#Rotatable Bonds: 5

Polar Surface Area: 99.35

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.32

CX Basic pKa: 7.07

CX LogP: 1.74

CX LogD: 1.57

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.55

Np Likeness Score: -1.76

References

1. Yao D,Ruhan A,Jiang J,Huang J,Wang J,Han W.  (2020)  Design, synthesis and biological evaluation of 2-indolinone derivatives as PAK1 inhibitors in MDA-MB-231 cells.,  30  (17): [PMID:32738980] [10.1016/j.bmcl.2020.127355]

Source

Source(1):

• Scientific Literature