2-(Dimethylamino)-2-oxoethyl 4-(4-((1R,4R,6S)-3-oxo-2-azabicyclo[2.2.1]heptan-6-yl)phenyl)-7-(4-(trifluoromethyl)-phenyl)-2-naphthoate

ID: ALA5086569

PubChem CID: 166634238

Max Phase: Preclinical

Molecular Formula: C34H29F3N2O4

Molecular Weight: 586.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)C(=O)COC(=O)c1cc(-c2ccc([C@@H]3C[C@@H]4C[C@H]3NC4=O)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1

Standard InChI:  InChI=1S/C34H29F3N2O4/c1-39(2)31(40)18-43-33(42)25-14-23-13-22(19-7-10-26(11-8-19)34(35,36)37)9-12-27(23)28(16-25)20-3-5-21(6-4-20)29-15-24-17-30(29)38-32(24)41/h3-14,16,24,29-30H,15,17-18H2,1-2H3,(H,38,41)/t24-,29+,30-/m1/s1

Standard InChI Key:  OKKRMBVRKONHJZ-NRSKXHDUSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5086569

   ---

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: 586.61

Molecular Weight (Monoisotopic): 586.2079

AlogP: 6.43

#Rotatable Bonds: 6

Polar Surface Area: 75.71

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.78

CX LogD: 5.78

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.26

Np Likeness Score: -0.30

References

1. Wen Z, Salmaso V, Jung YH, Phung NB, Gopinatth V, Shah Q, Patterson AT, Randle JCR, Chen Z, Salvemini D, Lieberman DI, Whitehead GS, Karcz TP, Cook DN, Jacobson KA..  (2022)  Bridged Piperidine Analogues of a High Affinity Naphthalene-Based P2Y₁₄R Antagonist.,  65  (4.0): [PMID:35113556] [10.1021/acs.jmedchem.1c01964]

Source

Source(1):

• Scientific Literature