(R)-N-(2-fluoro-3-hydroxypropyl)-1-(4-(3-fluoro-4-methoxybenzyl)pyridin-2-yl)indoline-4-carboxamide

ID: ALA4878529

Chembl Id: CHEMBL4878529

PubChem CID: 122653549

Max Phase: Preclinical

Molecular Formula: C25H25F2N3O3

Molecular Weight: 453.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(Cc2ccnc(N3CCc4c(C(=O)NC[C@@H](F)CO)cccc43)c2)cc1F

Standard InChI:  InChI=1S/C25H25F2N3O3/c1-33-23-6-5-16(12-21(23)27)11-17-7-9-28-24(13-17)30-10-8-19-20(3-2-4-22(19)30)25(32)29-14-18(26)15-31/h2-7,9,12-13,18,31H,8,10-11,14-15H2,1H3,(H,29,32)/t18-/m1/s1

Standard InChI Key:  FYIBAEDGOXQWEN-GOSISDBHSA-N

Alternative Forms

1. Parent:

   

   ALA4878529

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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: 453.49

Molecular Weight (Monoisotopic): 453.1864

AlogP: 3.57

#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: 5.58

CX LogP: 3.78

CX LogD: 3.77

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.55

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