(+/-)-N-Cyclopropyl-6-methyl-2-(3-((2-(trifluoromethyl)phenoxy)-methyl)pyrrolidin-1-yl)pyrimidine-4-carboxamide

ID: ALA4755863

Chembl Id: CHEMBL4755863

PubChem CID: 162655083

Max Phase: Preclinical

Molecular Formula: C21H23F3N4O2

Molecular Weight: 420.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(C(=O)NC2CC2)nc(N2CCC(COc3ccccc3C(F)(F)F)C2)n1

Standard InChI:  InChI=1S/C21H23F3N4O2/c1-13-10-17(19(29)26-15-6-7-15)27-20(25-13)28-9-8-14(11-28)12-30-18-5-3-2-4-16(18)21(22,23)24/h2-5,10,14-15H,6-9,11-12H2,1H3,(H,26,29)

Standard InChI Key:  MYOOJAMYRSNILV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4755863

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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: 420.44

Molecular Weight (Monoisotopic): 420.1773

AlogP: 3.60

#Rotatable Bonds: 6

Polar Surface Area: 67.35

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.68

CX LogP: 3.48

CX LogD: 3.48

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.77

Np Likeness Score: -1.77

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