N-(3-(4-methoxybenzylidene)-2-oxoindolin-5-yl)-3-morpholinopropanamide

ID: ALA4761779

PubChem CID: 162660113

Max Phase: Preclinical

Molecular Formula: C23H25N3O4

Molecular Weight: 407.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(/C=C2/C(=O)Nc3ccc(NC(=O)CCN4CCOCC4)cc32)cc1

Standard InChI:  InChI=1S/C23H25N3O4/c1-29-18-5-2-16(3-6-18)14-20-19-15-17(4-7-21(19)25-23(20)28)24-22(27)8-9-26-10-12-30-13-11-26/h2-7,14-15H,8-13H2,1H3,(H,24,27)(H,25,28)/b20-14+

Standard InChI Key:  LMQBXZUSPZENHJ-XSFVSMFZSA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4761779

   ---

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: 407.47

Molecular Weight (Monoisotopic): 407.1845

AlogP: 2.85

#Rotatable Bonds: 6

Polar Surface Area: 79.90

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.41

CX Basic pKa: 7.07

CX LogP: 2.26

CX LogD: 2.09

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.72

Np Likeness Score: -1.38

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