1-(4-(3-fluoro-4-methoxybenzyl)pyridin-2-yl)-N-((3-(hydroxymethyl)oxetan-3-yl)methyl)indoline-4-carboxamide

ID: ALA4862529

Chembl Id: CHEMBL4862529

PubChem CID: 122653745

Max Phase: Preclinical

Molecular Formula: C27H28FN3O4

Molecular Weight: 477.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(Cc2ccnc(N3CCc4c(C(=O)NCC5(CO)COC5)cccc43)c2)cc1F

Standard InChI:  InChI=1S/C27H28FN3O4/c1-34-24-6-5-18(12-22(24)28)11-19-7-9-29-25(13-19)31-10-8-20-21(3-2-4-23(20)31)26(33)30-14-27(15-32)16-35-17-27/h2-7,9,12-13,32H,8,10-11,14-17H2,1H3,(H,30,33)

Standard InChI Key:  CTDNFUAXIAZQHE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4862529

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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: 477.54

Molecular Weight (Monoisotopic): 477.2064

AlogP: 3.25

#Rotatable Bonds: 8

Polar Surface Area: 83.92

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.58

CX LogP: 3.15

CX LogD: 3.14

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.52

Np Likeness Score: -0.96

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