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

ID: ALA4789989

Chembl Id: CHEMBL4789989

PubChem CID: 162669466

Max Phase: Preclinical

Molecular Formula: C19H17F6N3O3

Molecular Weight: 449.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(C(=O)O)nc(N2CCC(COc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)n1

Standard InChI:  InChI=1S/C19H17F6N3O3/c1-10-4-15(16(29)30)27-17(26-10)28-3-2-11(8-28)9-31-14-6-12(18(20,21)22)5-13(7-14)19(23,24)25/h4-7,11H,2-3,8-9H2,1H3,(H,29,30)

Standard InChI Key:  HCNHRRIKFKAMQX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4789989

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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: 449.35

Molecular Weight (Monoisotopic): 449.1174

AlogP: 4.43

#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: 2.95

CX LogD: 1.54

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.68

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