1-(4-(benzofuran-5-ylmethyl)pyridin-2-yl)-N-(2-(2-hydroxyethoxy)ethyl)indoline-4-carboxamide

ID: ALA4863892

Chembl Id: CHEMBL4863892

PubChem CID: 122653554

Max Phase: Preclinical

Molecular Formula: C27H27N3O4

Molecular Weight: 457.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NCCOCCO)c1cccc2c1CCN2c1cc(Cc2ccc3occc3c2)ccn1

Standard InChI:  InChI=1S/C27H27N3O4/c31-12-15-33-14-10-29-27(32)23-2-1-3-24-22(23)7-11-30(24)26-18-20(6-9-28-26)16-19-4-5-25-21(17-19)8-13-34-25/h1-6,8-9,13,17-18,31H,7,10-12,14-16H2,(H,29,32)

Standard InChI Key:  QTFIFCCYOLGUGL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4863892

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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: 457.53

Molecular Weight (Monoisotopic): 457.2002

AlogP: 3.85

#Rotatable Bonds: 9

Polar Surface Area: 87.83

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: 3.64

CX LogD: 3.64

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.37

Np Likeness Score: -0.65

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