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

ID: ALA4753163

Chembl Id: CHEMBL4753163

PubChem CID: 162653652

Max Phase: Preclinical

Molecular Formula: C18H17ClF3N3O3

Molecular Weight: 415.80

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(C(=O)O)nc(N2CCC(COc3cccc(Cl)c3C(F)(F)F)C2)n1

Standard InChI:  InChI=1S/C18H17ClF3N3O3/c1-10-7-13(16(26)27)24-17(23-10)25-6-5-11(8-25)9-28-14-4-2-3-12(19)15(14)18(20,21)22/h2-4,7,11H,5-6,8-9H2,1H3,(H,26,27)

Standard InChI Key:  NFFKJBBXBZYNKY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4753163

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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: 415.80

Molecular Weight (Monoisotopic): 415.0911

AlogP: 4.06

#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: 2.68

CX LogD: 1.27

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.79

Np Likeness Score: -1.31

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