1,3',3'',3'''-Tetramethyl-5-phenyl-1H,3'H,3''H,3'''H-[2,4':2',4'':2'',4''']quaterimidazole

ID: ALA4228379

Chembl Id: CHEMBL4228379

PubChem CID: 145969348

Max Phase: Preclinical

Molecular Formula: C22H22N8

Molecular Weight: 398.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1cncc1-c1ncc(-c2ncc(-c3ncc(-c4ccccc4)n3C)n2C)n1C

Standard InChI:  InChI=1S/C22H22N8/c1-27-14-23-10-17(27)20-25-12-19(29(20)3)22-26-13-18(30(22)4)21-24-11-16(28(21)2)15-8-6-5-7-9-15/h5-14H,1-4H3

Standard InChI Key:  JYKZQFAVSJPBQM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4228379

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 398.47

Molecular Weight (Monoisotopic): 398.1967

AlogP: 3.29

#Rotatable Bonds: 4

Polar Surface Area: 71.28

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.60

CX LogP: 1.80

CX LogD: 1.79

Aromatic Rings: 5

Heavy Atoms: 30

QED Weighted: 0.47

Np Likeness Score: -0.45

References

1. Pettersen D, Fjellström O..  (2018)  Small molecule modulators of PCSK9 - A literature and patent overview.,  28  (7): [PMID:29519739] [10.1016/j.bmcl.2018.02.046]

2. Lammi C, Sgrignani J, Arnoldi A, Lesma G, Spatti C, Silvani A, Grazioso G..  (2019)  Computationally Driven Structure Optimization, Synthesis, and Biological Evaluation of Imidazole-Based Proprotein Convertase Subtilisin/Kexin 9 (PCSK9) Inhibitors.,  62  (13): [PMID:31260298] [10.1021/acs.jmedchem.9b00402]

3. Ahamad S, Bhat SA..  (2022)  Recent Update on the Development of PCSK9 Inhibitors for Hypercholesterolemia Treatment.,  65  (23.0): [PMID:36446632] [10.1021/acs.jmedchem.2c01290]

Source

Source(1):

• Scientific Literature