ID: ALA4864408

Max Phase: Preclinical

Molecular Formula: C28H18F3NO4

Molecular Weight: 489.45

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C28H18F3NO4/c29-28(30,31)22-8-5-16(6-9-22)19-7-10-24-20(11-19)12-21(27(34)35)13-25(24)17-1-3-18(4-2-17)26-14-23(15-33)36-32-26/h1-14,33H,15H2,(H,34,35)

Standard InChI Key:  DGWKKXZJRYOKLQ-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: 489.45

Molecular Weight (Monoisotopic): 489.1188

AlogP: 7.04

#Rotatable Bonds: 5

Polar Surface Area: 83.56

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.91

CX Basic pKa:

CX LogP: 6.34

CX LogD: 3.14

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.28

Np Likeness Score: -0.57

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