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

ID: ALA4877494

Chembl Id: CHEMBL4877494

PubChem CID: 122653677

Max Phase: Preclinical

Molecular Formula: C22H17F4N3O

Molecular Weight: 415.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NC(=O)c1cccc2c1CCN2c1cc(Cc2ccc(F)c(C(F)(F)F)c2)ccn1

Standard InChI:  InChI=1S/C22H17F4N3O/c23-18-5-4-13(11-17(18)22(24,25)26)10-14-6-8-28-20(12-14)29-9-7-15-16(21(27)30)2-1-3-19(15)29/h1-6,8,11-12H,7,9-10H2,(H2,27,30)

Standard InChI Key:  VDXLWEPBKWVERP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4877494

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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: 415.39

Molecular Weight (Monoisotopic): 415.1308

AlogP: 4.62

#Rotatable Bonds: 4

Polar Surface Area: 59.22

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.58

CX LogP: 5.02

CX LogD: 5.01

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.63

Np Likeness Score: -1.24

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