N-(2-(2-hydroxyethoxy)ethyl)-1-(4-(3,4,5-trifluorobenzyl)pyridin-2-yl)indoline-4-carboxamide

ID: ALA4851394

Chembl Id: CHEMBL4851394

PubChem CID: 122653436

Max Phase: Preclinical

Molecular Formula: C25H24F3N3O3

Molecular Weight: 471.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NCCOCCO)c1cccc2c1CCN2c1cc(Cc2cc(F)c(F)c(F)c2)ccn1

Standard InChI:  InChI=1S/C25H24F3N3O3/c26-20-13-17(14-21(27)24(20)28)12-16-4-6-29-23(15-16)31-8-5-18-19(2-1-3-22(18)31)25(33)30-7-10-34-11-9-32/h1-4,6,13-15,32H,5,7-12H2,(H,30,33)

Standard InChI Key:  BZFITLSVQQINKZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4851394

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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: 471.48

Molecular Weight (Monoisotopic): 471.1770

AlogP: 3.52

#Rotatable Bonds: 9

Polar Surface Area: 74.69

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.56

CX LogP: 3.91

CX LogD: 3.90

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.37

Np Likeness Score: -1.12

References

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

Source

Source(1):

• Patent Bioactivity Data