(+/-)-2-(3-((2-Cyclopentylphenoxy)methyl)pyrrolidin-1-yl)-6-methylpyrimidine-4-carboxylic Acid

ID: ALA4762942

Chembl Id: CHEMBL4762942

PubChem CID: 162659477

Max Phase: Preclinical

Molecular Formula: C22H27N3O3

Molecular Weight: 381.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(C(=O)O)nc(N2CCC(COc3ccccc3C3CCCC3)C2)n1

Standard InChI:  InChI=1S/C22H27N3O3/c1-15-12-19(21(26)27)24-22(23-15)25-11-10-16(13-25)14-28-20-9-5-4-8-18(20)17-6-2-3-7-17/h4-5,8-9,12,16-17H,2-3,6-7,10-11,13-14H2,1H3,(H,26,27)

Standard InChI Key:  BGIZUZZQQMVUBD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4762942

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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: 381.48

Molecular Weight (Monoisotopic): 381.2052

AlogP: 4.05

#Rotatable Bonds: 6

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: 2.86

CX LogD: 1.46

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.81

Np Likeness Score: -1.02

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