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

ID: ALA4846977

Chembl Id: CHEMBL4846977

PubChem CID: 122653642

Max Phase: Preclinical

Molecular Formula: C25H24F3N3O3

Molecular Weight: 471.48

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C25H24F3N3O3/c1-34-14-17(32)13-30-25(33)19-3-2-4-22-18(19)6-8-31(22)23-12-15(5-7-29-23)9-16-10-20(26)24(28)21(27)11-16/h2-5,7,10-12,17,32H,6,8-9,13-14H2,1H3,(H,30,33)/t17-/m0/s1

Standard InChI Key:  SJZJTFDXJNCVEL-KRWDZBQOSA-N

Alternative Forms

1. Parent:

   

   ALA4846977

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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: 8

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: 3.97

CX LogD: 3.96

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.49

Np Likeness Score: -1.03

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