(+/-)-2-(3-((2-Fluoro-6-(trifluoromethyl)phenoxy)methyl)-pyrrolidin-1-yl)-6-methylpyrimidine-4-carboxylic Acid

ID: ALA4782306

Chembl Id: CHEMBL4782306

PubChem CID: 162664453

Max Phase: Preclinical

Molecular Formula: C18H17F4N3O3

Molecular Weight: 399.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(C(=O)O)nc(N2CCC(COc3c(F)cccc3C(F)(F)F)C2)n1

Standard InChI:  InChI=1S/C18H17F4N3O3/c1-10-7-14(16(26)27)24-17(23-10)25-6-5-11(8-25)9-28-15-12(18(20,21)22)3-2-4-13(15)19/h2-4,7,11H,5-6,8-9H2,1H3,(H,26,27)

Standard InChI Key:  CPHYUZABRDJEDG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4782306

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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: 399.34

Molecular Weight (Monoisotopic): 399.1206

AlogP: 3.55

#Rotatable Bonds: 5

Polar Surface Area: 75.55

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 1.55

CX Basic pKa: 5.88

CX LogP: 2.21

CX LogD: 0.81

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.78

Np Likeness Score: -1.39

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