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

ID: ALA4873801

Chembl Id: CHEMBL4873801

PubChem CID: 122660773

Max Phase: Preclinical

Molecular Formula: C25H25F2N3O3

Molecular Weight: 453.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(Cc2cc(N3CCc4c(C(=O)NC[C@H](O)CF)cccc43)ccn2)cc1F

Standard InChI:  InChI=1S/C25H25F2N3O3/c1-33-24-6-5-16(12-22(24)27)11-17-13-18(7-9-28-17)30-10-8-20-21(3-2-4-23(20)30)25(32)29-15-19(31)14-26/h2-7,9,12-13,19,31H,8,10-11,14-15H2,1H3,(H,29,32)/t19-/m1/s1

Standard InChI Key:  VMVRQCKICQAQFI-LJQANCHMSA-N

Alternative Forms

1. Parent:

   

   ALA4873801

   ---

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: 13.76

CX Basic pKa: 7.64

CX LogP: 3.05

CX LogD: 2.64

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.55

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