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

ID: ALA4780787

Chembl Id: CHEMBL4780787

PubChem CID: 162662460

Max Phase: Preclinical

Molecular Formula: C23H29N3O3

Molecular Weight: 395.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(C(=O)O)nc(N2CCC(COc3ccccc3C3CCCCC3)C2)n1

Standard InChI:  InChI=1S/C23H29N3O3/c1-16-13-20(22(27)28)25-23(24-16)26-12-11-17(14-26)15-29-21-10-6-5-9-19(21)18-7-3-2-4-8-18/h5-6,9-10,13,17-18H,2-4,7-8,11-12,14-15H2,1H3,(H,27,28)

Standard InChI Key:  LWZDBJBYNKLOSM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4780787

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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: 395.50

Molecular Weight (Monoisotopic): 395.2209

AlogP: 4.44

#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: 3.31

CX LogD: 1.90

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.78

Np Likeness Score: -0.99

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