(R)-N-(2-hydroxypropyl)-1-(4-(3,4,5-trifluorobenzyl)pyridin-2-yl)indoline-4-carboxamide

ID: ALA4858311

Chembl Id: CHEMBL4858311

PubChem CID: 122653540

Max Phase: Preclinical

Molecular Formula: C24H22F3N3O2

Molecular Weight: 441.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@@H](O)CNC(=O)c1cccc2c1CCN2c1cc(Cc2cc(F)c(F)c(F)c2)ccn1

Standard InChI:  InChI=1S/C24H22F3N3O2/c1-14(31)13-29-24(32)18-3-2-4-21-17(18)6-8-30(21)22-12-15(5-7-28-22)9-16-10-19(25)23(27)20(26)11-16/h2-5,7,10-12,14,31H,6,8-9,13H2,1H3,(H,29,32)/t14-/m1/s1

Standard InChI Key:  SEPZBDMAVFVQDK-CQSZACIVSA-N

Alternative Forms

1. Parent:

   

   ALA4858311

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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: 3.89

#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: 5.56

CX LogP: 4.37

CX LogD: 4.37

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.57

Np Likeness Score: -1.01

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