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

ID: ALA4855055

Chembl Id: CHEMBL4855055

PubChem CID: 122653722

Max Phase: Preclinical

Molecular Formula: C24H22F3N3O2

Molecular Weight: 441.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@H](O)CNC(=O)c1cccc2c1CCN2c1ccnc(Cc2cc(F)c(F)c(F)c2)c1

Standard InChI:  InChI=1S/C24H22F3N3O2/c1-14(31)13-29-24(32)19-3-2-4-22-18(19)6-8-30(22)17-5-7-28-16(12-17)9-15-10-20(25)23(27)21(26)11-15/h2-5,7,10-12,14,31H,6,8-9,13H2,1H3,(H,29,32)/t14-/m0/s1

Standard InChI Key:  QDOQRVBCETURIO-AWEZNQCLSA-N

Alternative Forms

1. Parent:

   

   ALA4855055

   ---

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: 7.62

CX LogP: 3.65

CX LogD: 3.25

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.57

Np Likeness Score: -1.09

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