(+/-)-2-(3-((2-(Trifluoromethyl)phenoxy)methyl)pyrrolidin-1-yl)-nicotinic Acid

ID: ALA4784583

Chembl Id: CHEMBL4784583

PubChem CID: 162666593

Max Phase: Preclinical

Molecular Formula: C18H17F3N2O3

Molecular Weight: 366.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)c1cccnc1N1CCC(COc2ccccc2C(F)(F)F)C1

Standard InChI:  InChI=1S/C18H17F3N2O3/c19-18(20,21)14-5-1-2-6-15(14)26-11-12-7-9-23(10-12)16-13(17(24)25)4-3-8-22-16/h1-6,8,12H,7,9-11H2,(H,24,25)

Standard InChI Key:  QNLJCTVDZNFMQB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4784583

   ---

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: 366.34

Molecular Weight (Monoisotopic): 366.1191

AlogP: 3.70

#Rotatable Bonds: 5

Polar Surface Area: 62.66

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.44

CX Basic pKa: 6.55

CX LogP: 1.99

CX LogD: 1.77

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.87

Np Likeness Score: -1.43

References

1. Cioffi CL,Muthuraman P,Raja A,Varadi A,Racz B,Petrukhin K.  (2020)  Discovery of Bispecific Antagonists of Retinol Binding Protein 4 That Stabilize Transthyretin Tetramers: Scaffolding Hopping, Optimization, and Preclinical Pharmacological Evaluation as a Potential Therapy for Two Common Age-Related Comorbidities.,  63  (19): [PMID:32878437] [10.1021/acs.jmedchem.0c00996]

Source

Source(1):

• Scientific Literature