3-ethyl-3-(4-(4-(3-(2-fluoroethoxy)phenyl)piperazin-1-yl)butyl)indolin-2-one

ID: ALA5176380

PubChem CID: 154926540

Max Phase: Preclinical

Molecular Formula: C26H34FN3O2

Molecular Weight: 439.58

Names and Identifiers

Canonical SMILES:  CCC1(CCCCN2CCN(c3cccc(OCCF)c3)CC2)C(=O)Nc2ccccc21

Standard InChI:  InChI=1S/C26H34FN3O2/c1-2-26(23-10-3-4-11-24(23)28-25(26)31)12-5-6-14-29-15-17-30(18-16-29)21-8-7-9-22(20-21)32-19-13-27/h3-4,7-11,20H,2,5-6,12-19H2,1H3,(H,28,31)

Standard InChI Key:  ZVCXQYWELOUODL-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5176380

   ---

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: 439.58

Molecular Weight (Monoisotopic): 439.2635

AlogP: 4.63

#Rotatable Bonds: 10

Polar Surface Area: 44.81

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.24

CX Basic pKa: 8.34

CX LogP: 5.00

CX LogD: 4.01

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.55

Np Likeness Score: -0.84

References

1. Fu H, Rong J, Chen Z, Zhou J, Collier T, Liang SH..  (2022)  Positron Emission Tomography (PET) Imaging Tracers for Serotonin Receptors.,  65  (16.0): [PMID:35939391] [10.1021/acs.jmedchem.2c00633]

Source

Source(1):

• Scientific Literature