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

ID: ALA4862838

Chembl Id: CHEMBL4862838

PubChem CID: 122653687

Max Phase: Preclinical

Molecular Formula: C24H21F4N3O2

Molecular Weight: 459.44

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C24H21F4N3O2/c25-16(13-32)12-30-24(33)18-2-1-3-21-17(18)5-7-31(21)22-11-14(4-6-29-22)8-15-9-19(26)23(28)20(27)10-15/h1-4,6,9-11,16,32H,5,7-8,12-13H2,(H,30,33)/t16-/m1/s1

Standard InChI Key:  WJYZKQVRVCLZNH-MRXNPFEDSA-N

Alternative Forms

1. Parent:

   

   ALA4862838

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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: 459.44

Molecular Weight (Monoisotopic): 459.1570

AlogP: 3.84

#Rotatable Bonds: 7

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: 4.22

CX LogD: 4.21

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.42

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