N-(2-hydroxyethyl)-1-(4-(3-(trifluoromethyl)benzyl)pyridin-2-yl)indoline-4-carboxamide

ID: ALA4749272

Chembl Id: CHEMBL4749272

PubChem CID: 122653730

Max Phase: Preclinical

Molecular Formula: C24H22F3N3O2

Molecular Weight: 441.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NCCO)c1cccc2c1CCN2c1cc(Cc2cccc(C(F)(F)F)c2)ccn1

Standard InChI:  InChI=1S/C24H22F3N3O2/c25-24(26,27)18-4-1-3-16(14-18)13-17-7-9-28-22(15-17)30-11-8-19-20(5-2-6-21(19)30)23(32)29-10-12-31/h1-7,9,14-15,31H,8,10-13H2,(H,29,32)

Standard InChI Key:  PWFRKFVFXTYALZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4749272

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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: 441.45

Molecular Weight (Monoisotopic): 441.1664

AlogP: 4.11

#Rotatable Bonds: 6

Polar Surface Area: 65.46

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.58

CX LogP: 4.41

CX LogD: 4.40

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.60

Np Likeness Score: -1.13

References

1. Wang P,Felsing DE,Chen H,Stutz SJ,Murphy RE,Cunningham KA,Allen JA,Zhou J.  (2020)  Discovery of Potent and Brain-Penetrant GPR52 Agonist that Suppresses Psychostimulant Behavior.,  63  (22): [PMID:33198466] [10.1021/acs.jmedchem.0c01498]

2.  (2020)  1-heteroaryl-indoline-4-carboxamides as modulators of gpr52 useful for the treatment or prevention of disorders related thereto, 

Source

Source(2):

• Scientific Literature
• Patent Bioactivity Data