(R)-4-(3-(cyclopentyloxy)-4-(fluoromethoxy)phenyl)pyrrolidin-2-one

ID: ALA5275820

Chembl Id: CHEMBL5275820

Max Phase: Preclinical

Molecular Formula: C16H20FNO3

Molecular Weight: 293.34

Names and Identifiers

Canonical SMILES:  O=C1C[C@H](c2ccc(OCF)c(OC3CCCC3)c2)CN1

Standard InChI:  InChI=1S/C16H20FNO3/c17-10-20-14-6-5-11(12-8-16(19)18-9-12)7-15(14)21-13-3-1-2-4-13/h5-7,12-13H,1-4,8-10H2,(H,18,19)/t12-/m0/s1

Standard InChI Key:  PTKJWJVATJSROG-LBPRGKRZSA-N

Alternative Forms

1. Parent:

   

   ALA5275820

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 293.34

Molecular Weight (Monoisotopic): 293.1427

AlogP: 2.92

#Rotatable Bonds: 5

Polar Surface Area: 47.56

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.14

CX LogD: 2.14

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.91

Np Likeness Score: 0.53

References

1. Sun J, Xiao Z, Haider A, Gebhard C, Xu H, Luo HB, Zhang HT, Josephson L, Wang L, Liang SH..  (2021)  Advances in Cyclic Nucleotide Phosphodiesterase-Targeted PET Imaging and Drug Discovery.,  64  (11.0): [PMID:34042442] [10.1021/acs.jmedchem.1c00115]

Source

Source(1):

• Scientific Literature