4-(4-(1-Methylquinuclidin-1-ium-4-yl)phenyl)-7-(4-(trifluoromethyl)phenyl)-2-naphthoate

ID: ALA4640370

Chembl Id: CHEMBL4640370

PubChem CID: 156015426

Max Phase: Preclinical

Molecular Formula: C32H29F3NO2+

Molecular Weight: 516.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[N+]12CCC(c3ccc(-c4cc(C(=O)O)cc5cc(-c6ccc(C(F)(F)F)cc6)ccc45)cc3)(CC1)CC2

Standard InChI:  InChI=1S/C32H28F3NO2/c1-36-15-12-31(13-16-36,14-17-36)26-7-4-22(5-8-26)29-20-25(30(37)38)19-24-18-23(6-11-28(24)29)21-2-9-27(10-3-21)32(33,34)35/h2-11,18-20H,12-17H2,1H3/p+1

Standard InChI Key:  LTEDSKLEEXLKDM-UHFFFAOYSA-O

Alternative Forms

1. Parent:

   

   ALA4640370

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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: 516.58

Molecular Weight (Monoisotopic): 516.2145

AlogP: 7.77

#Rotatable Bonds: 4

Polar Surface Area: 37.30

Molecular Species: ACID

HBA: 1

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.91

CX Basic pKa: ┄

CX LogP: 2.94

CX LogD: 3.72

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.28

Np Likeness Score: -0.03

References

1. Jung YH, Yu J, Wen Z, Salmaso V, Karcz TP, Phung NB, Chen Z, Duca S, Bennett JM, Dudas S, Salvemini D, Gao ZG, Cook DN, Jacobson KA..  (2020)  Exploration of Alternative Scaffolds for P2Y₁₄ Receptor Antagonists Containing a Biaryl Core.,  63  (17): [PMID:32787142] [10.1021/acs.jmedchem.0c00745]

Source

Source(1):

• Scientific Literature