(+/-)-2-(3-((2-(Trifluoromethyl)phenoxy)methyl)pyrrolidin-1-yl)-pyrimidine-4-carboxylic Acid

ID: ALA4754829

Chembl Id: CHEMBL4754829

PubChem CID: 162654141

Max Phase: Preclinical

Molecular Formula: C17H16F3N3O3

Molecular Weight: 367.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)c1ccnc(N2CCC(COc3ccccc3C(F)(F)F)C2)n1

Standard InChI:  InChI=1S/C17H16F3N3O3/c18-17(19,20)12-3-1-2-4-14(12)26-10-11-6-8-23(9-11)16-21-7-5-13(22-16)15(24)25/h1-5,7,11H,6,8-10H2,(H,24,25)

Standard InChI Key:  KXYBGDJWPJYLTB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4754829

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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: 367.33

Molecular Weight (Monoisotopic): 367.1144

AlogP: 3.10

#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: 5.64

CX LogP: 2.12

CX LogD: 0.50

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.88

Np Likeness Score: -1.47

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