4-(4-(1-(1-Amino-3,6,9,12,15,18-hexaoxahenicosan-21-oyl)-piperidin-4-yl)phenyl)-7-(4-(trifluoromethyl)phenyl)-2-naphthoic Acid

ID: ALA4649194

Chembl Id: CHEMBL4649194

PubChem CID: 156020230

Max Phase: Preclinical

Molecular Formula: C46H57F3N2O10

Molecular Weight: 854.96

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NCCOCCOCCOCCOCCOCCOCCOCCC(=O)N1CCC(c2ccc(-c3cc(C(=O)O)cc4cc(-c5ccc(C(F)(F)F)cc5)ccc34)cc2)CC1

Standard InChI:  InChI=1S/C46H57F3N2O10/c47-46(48,49)41-8-5-35(6-9-41)38-7-10-42-39(31-38)32-40(45(53)54)33-43(42)37-3-1-34(2-4-37)36-11-15-51(16-12-36)44(52)13-17-55-19-21-57-23-25-59-27-29-61-30-28-60-26-24-58-22-20-56-18-14-50/h1-10,31-33,36H,11-30,50H2,(H,53,54)

Standard InChI Key:  RFTPQFLCCGXKCA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4649194

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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: 854.96

Molecular Weight (Monoisotopic): 854.3965

AlogP: 7.06

#Rotatable Bonds: 27

Polar Surface Area: 148.24

Molecular Species: ZWITTERION

HBA: 10

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.91

CX Basic pKa: 9.45

CX LogP: 3.23

CX LogD: 3.23

Aromatic Rings: 4

Heavy Atoms: 61

QED Weighted: 0.06

Np Likeness Score: -0.41

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