(2Z,3E)-6'-Fluoro-3-((2-(1-methylpiperidin-2-yl)ethoxy)imino)-[2,3'-biindolinylidene]-2'-one

ID: ALA5186226

PubChem CID: 168281818

Max Phase: Preclinical

Molecular Formula: C24H25FN4O2

Molecular Weight: 420.49

Names and Identifiers

Canonical SMILES:  CN1CCCCC1CCO/N=C1C(=C2/C(=O)Nc3cc(F)ccc32)/Nc2ccccc2/1

Standard InChI:  InChI=1S/C24H25FN4O2/c1-29-12-5-4-6-16(29)11-13-31-28-22-18-7-2-3-8-19(18)26-23(22)21-17-10-9-15(25)14-20(17)27-24(21)30/h2-3,7-10,14,16,26H,4-6,11-13H2,1H3,(H,27,30)/b23-21-,28-22+

Standard InChI Key:  MXWMLXQIXMYKOX-YRZTTZRYSA-N

Molfile:  

 
     RDKit          2D

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    1.2503   -2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0367   -3.6037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4968    3.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6999    3.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1163    3.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8313    0.3340    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5186226

   ---

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: 420.49

Molecular Weight (Monoisotopic): 420.1962

AlogP: 4.21

#Rotatable Bonds: 4

Polar Surface Area: 65.96

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.58

CX Basic pKa: 9.56

CX LogP: 3.05

CX LogD: 1.11

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.44

Np Likeness Score: -0.32

References

1. Lee SB, Chang TY, Lee NZ, Yu ZY, Liu CY, Lee HY..  (2022)  Design, synthesis and biological evaluation of bisindole derivatives as anticancer agents against Tousled-like kinases.,  227  [PMID:34662748] [10.1016/j.ejmech.2021.113904]

2. Miknis, Greg F; Stevens, Sarah J; Smith, Luke E; Ostrov, David A and Churchill, Mair E A.  2015-02-15  Development of novel Asf1-H3/H4 inhibitors.  [PMID:25582598]

Source

Source(1):

• Scientific Literature