2-(dimethylamino)-2-oxoethyl 4-(4-(5-(hydroxymethyl)isoxazol-3-yl)phenyl)-7-(4-(trifluoromethyl)phenyl)-2-naphthoate

ID: ALA4859308

PubChem CID: 164585623

Max Phase: Preclinical

Molecular Formula: C32H25F3N2O5

Molecular Weight: 574.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)C(=O)COC(=O)c1cc(-c2ccc(-c3cc(CO)on3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1

Standard InChI:  InChI=1S/C32H25F3N2O5/c1-37(2)30(39)18-41-31(40)24-14-23-13-22(19-7-10-25(11-8-19)32(33,34)35)9-12-27(23)28(15-24)20-3-5-21(6-4-20)29-16-26(17-38)42-36-29/h3-16,38H,17-18H2,1-2H3

Standard InChI Key:  GIRVJXOQPFDKOE-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4859308

   ---

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: 574.56

Molecular Weight (Monoisotopic): 574.1716

AlogP: 6.58

#Rotatable Bonds: 7

Polar Surface Area: 92.87

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.31

CX Basic pKa: ┄

CX LogP: 5.81

CX LogD: 5.81

Aromatic Rings: 5

Heavy Atoms: 42

QED Weighted: 0.22

Np Likeness Score: -0.88

References

1. Jung YH, Salmaso V, Wen Z, Bennett JM, Phung NB, Lieberman DI, Gopinatth V, Randle JCR, Chen Z, Salvemini D, Karcz TP, Cook DN, Jacobson KA..  (2021)  Structure-Activity Relationship of Heterocyclic P2Y₁₄ Receptor Antagonists: Removal of the Zwitterionic Character with Piperidine Bioisosteres.,  64  (8.0): [PMID:33787273] [10.1021/acs.jmedchem.1c00164]

Source

Source(1):

• Scientific Literature