(+/-)-6-Methyl-N-(methylsulfonyl)-2-(3-((2-(trifluoromethyl)-phenoxy)methyl)pyrrolidin-1-yl)pyrimidine-4-carboxamide

ID: ALA4752884

Chembl Id: CHEMBL4752884

PubChem CID: 162652957

Max Phase: Preclinical

Molecular Formula: C19H21F3N4O4S

Molecular Weight: 458.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(C(=O)NS(C)(=O)=O)nc(N2CCC(COc3ccccc3C(F)(F)F)C2)n1

Standard InChI:  InChI=1S/C19H21F3N4O4S/c1-12-9-15(17(27)25-31(2,28)29)24-18(23-12)26-8-7-13(10-26)11-30-16-6-4-3-5-14(16)19(20,21)22/h3-6,9,13H,7-8,10-11H2,1-2H3,(H,25,27)

Standard InChI Key:  DBIWVUQOUFOQDI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4752884

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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: 458.46

Molecular Weight (Monoisotopic): 458.1236

AlogP: 2.40

#Rotatable Bonds: 6

Polar Surface Area: 101.49

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.76

CX Basic pKa: 2.24

CX LogP: 2.13

CX LogD: 1.33

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.71

Np Likeness Score: -1.57

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