(+/-)-2-(3-((5-Methoxy-2-(trifluoromethyl)phenoxy)methyl)-pyrrolidin-1-yl)-6-methylpyrimidine-4-carboxylic Acid

ID: ALA4741334

Chembl Id: CHEMBL4741334

PubChem CID: 162647256

Max Phase: Preclinical

Molecular Formula: C19H20F3N3O4

Molecular Weight: 411.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(C(F)(F)F)c(OCC2CCN(c3nc(C)cc(C(=O)O)n3)C2)c1

Standard InChI:  InChI=1S/C19H20F3N3O4/c1-11-7-15(17(26)27)24-18(23-11)25-6-5-12(9-25)10-29-16-8-13(28-2)3-4-14(16)19(20,21)22/h3-4,7-8,12H,5-6,9-10H2,1-2H3,(H,26,27)

Standard InChI Key:  UXFGBOATWPPCIQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4741334

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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: 411.38

Molecular Weight (Monoisotopic): 411.1406

AlogP: 3.42

#Rotatable Bonds: 6

Polar Surface Area: 84.78

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 1.55

CX Basic pKa: 5.88

CX LogP: 1.91

CX LogD: 0.51

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.78

Np Likeness Score: -1.18

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