(+/-)-4-Methyl-6-(2H-tetrazol-5-yl)-2-(3-((2-(trifluoromethyl)-phenoxy)methyl)pyrrolidin-1-yl)pyrimidine

ID: ALA4776400

Chembl Id: CHEMBL4776400

PubChem CID: 162643737

Max Phase: Preclinical

Molecular Formula: C18H18F3N7O

Molecular Weight: 405.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(-c2nn[nH]n2)nc(N2CCC(COc3ccccc3C(F)(F)F)C2)n1

Standard InChI:  InChI=1S/C18H18F3N7O/c1-11-8-14(16-24-26-27-25-16)23-17(22-11)28-7-6-12(9-28)10-29-15-5-3-2-4-13(15)18(19,20)21/h2-5,8,12H,6-7,9-10H2,1H3,(H,24,25,26,27)

Standard InChI Key:  HAUPESFXXGVGPB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4776400

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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: 405.38

Molecular Weight (Monoisotopic): 405.1525

AlogP: 2.89

#Rotatable Bonds: 5

Polar Surface Area: 92.71

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.37

CX Basic pKa: 1.76

CX LogP: 3.96

CX LogD: 2.53

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.70

Np Likeness Score: -1.89

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