2-(dimethylamino)-2-oxoethyl 4'-(piperidin-4-yl)-5-(4-(4-(trifluoromethyl)phenyl)-1H-1,2,3-triazol-1-yl)biphenyl-3-carboxylate

ID: ALA4876134

PubChem CID: 164585643

Max Phase: Preclinical

Molecular Formula: C31H30F3N5O3

Molecular Weight: 577.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)C(=O)COC(=O)c1cc(-c2ccc(C3CCNCC3)cc2)cc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)c1

Standard InChI:  InChI=1S/C31H30F3N5O3/c1-38(2)29(40)19-42-30(41)25-15-24(21-5-3-20(4-6-21)22-11-13-35-14-12-22)16-27(17-25)39-18-28(36-37-39)23-7-9-26(10-8-23)31(32,33)34/h3-10,15-18,22,35H,11-14,19H2,1-2H3

Standard InChI Key:  BQVLEVOZIQNTJR-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4876134

   ---

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: 577.61

Molecular Weight (Monoisotopic): 577.2301

AlogP: 5.33

#Rotatable Bonds: 7

Polar Surface Area: 89.35

Molecular Species: BASE

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 10.06

CX LogP: 5.46

CX LogD: 2.90

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.30

Np Likeness Score: -1.32

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