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

ID: ALA5175774

PubChem CID: 154926523

Max Phase: Preclinical

Molecular Formula: C25H32FN3O2

Molecular Weight: 425.55

Names and Identifiers

Canonical SMILES:  CC1(CCCCN2CCN(c3cccc(OCCF)c3)CC2)C(=O)Nc2ccccc21

Standard InChI:  InChI=1S/C25H32FN3O2/c1-25(22-9-2-3-10-23(22)27-24(25)30)11-4-5-13-28-14-16-29(17-15-28)20-7-6-8-21(19-20)31-18-12-26/h2-3,6-10,19H,4-5,11-18H2,1H3,(H,27,30)

Standard InChI Key:  BMTOSQYZCKOQEH-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA5175774

   ---

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: 425.55

Molecular Weight (Monoisotopic): 425.2479

AlogP: 4.24

#Rotatable Bonds: 9

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: 13.25

CX Basic pKa: 8.34

CX LogP: 4.56

CX LogD: 3.57

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.61

Np Likeness Score: -0.76

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