(S)-1-(4-(benzofuran-5-ylmethyl)pyridin-2-yl)-N-(3-fluoro-2-hydroxypropyl)indoline-4-carboxamide

ID: ALA4854701

Chembl Id: CHEMBL4854701

PubChem CID: 122653488

Max Phase: Preclinical

Molecular Formula: C26H24FN3O3

Molecular Weight: 445.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NC[C@H](O)CF)c1cccc2c1CCN2c1cc(Cc2ccc3occc3c2)ccn1

Standard InChI:  InChI=1S/C26H24FN3O3/c27-15-20(31)16-29-26(32)22-2-1-3-23-21(22)7-10-30(23)25-14-18(6-9-28-25)12-17-4-5-24-19(13-17)8-11-33-24/h1-6,8-9,11,13-14,20,31H,7,10,12,15-16H2,(H,29,32)/t20-/m1/s1

Standard InChI Key:  LIXIVUDDNQRTCC-HXUWFJFHSA-N

Alternative Forms

1. Parent:

   

   ALA4854701

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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: 445.49

Molecular Weight (Monoisotopic): 445.1802

AlogP: 4.17

#Rotatable Bonds: 7

Polar Surface Area: 78.60

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: 5.58

CX LogP: 3.95

CX LogD: 3.94

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.45

Np Likeness Score: -0.57

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