ID: ALA4854018

Max Phase: Preclinical

Molecular Formula: C35H33F3N2O4

Molecular Weight: 602.65

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)N1CCC(c2ccc(-c3cc(C(=O)OCC(=O)N(C)C)cc4cc(-c5ccc(C(F)(F)F)cc5)ccc34)cc2)CC1

Standard InChI:  InChI=1S/C35H33F3N2O4/c1-22(41)40-16-14-25(15-17-40)23-4-6-26(7-5-23)32-20-29(34(43)44-21-33(42)39(2)3)19-28-18-27(10-13-31(28)32)24-8-11-30(12-9-24)35(36,37)38/h4-13,18-20,25H,14-17,21H2,1-3H3

Standard InChI Key:  URVGMSBCAUNNDU-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: 602.65

Molecular Weight (Monoisotopic): 602.2392

AlogP: 7.16

#Rotatable Bonds: 6

Polar Surface Area: 66.92

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.97

CX LogD: 5.97

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.22

Np Likeness Score: -0.83

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