ID: ALA4645216

Max Phase: Preclinical

Molecular Formula: C31H26F3NO2

Molecular Weight: 501.55

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(O)c1cc(-c2ccc(C34CCN(CC3)CC4)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1

Standard InChI:  InChI=1S/C31H26F3NO2/c32-31(33,34)26-8-1-20(2-9-26)22-5-10-27-23(17-22)18-24(29(36)37)19-28(27)21-3-6-25(7-4-21)30-11-14-35(15-12-30)16-13-30/h1-10,17-19H,11-16H2,(H,36,37)

Standard InChI Key:  SSHPNRDLABGEOD-UHFFFAOYSA-N

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

Properties

Molecular Weight: 501.55

Molecular Weight (Monoisotopic): 501.1916

AlogP: 7.63

#Rotatable Bonds: 4

Polar Surface Area: 40.54

Molecular Species: ZWITTERION

HBA: 2

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.91

CX Basic pKa: 9.00

CX LogP: 4.37

CX LogD: 4.37

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.31

Np Likeness Score: -0.22

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]

2. 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