(+/-)-6-Methyl-2-(3-(((2-(trifluoromethyl)pyridin-3-yl)oxy)methyl)-pyrrolidin-1-yl)pyrimidine-4-carboxylic Acid

ID: ALA4759728

Chembl Id: CHEMBL4759728

PubChem CID: 162658967

Max Phase: Preclinical

Molecular Formula: C17H17F3N4O3

Molecular Weight: 382.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(C(=O)O)nc(N2CCC(COc3cccnc3C(F)(F)F)C2)n1

Standard InChI:  InChI=1S/C17H17F3N4O3/c1-10-7-12(15(25)26)23-16(22-10)24-6-4-11(8-24)9-27-13-3-2-5-21-14(13)17(18,19)20/h2-3,5,7,11H,4,6,8-9H2,1H3,(H,25,26)

Standard InChI Key:  NQDGTTPANAYBGK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4759728

   ---

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: 382.34

Molecular Weight (Monoisotopic): 382.1253

AlogP: 2.80

#Rotatable Bonds: 5

Polar Surface Area: 88.44

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 1.47

CX Basic pKa: 5.88

CX LogP: 1.23

CX LogD: -0.17

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.85

Np Likeness Score: -1.40

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