2-Ethoxy-5',5''-diisopropyl-2',2''-dimethoxy-3,7':3,7''-terquinoline

ID: ALA1253485

Chembl Id: CHEMBL1253485

PubChem CID: 52942368

Max Phase: Preclinical

Molecular Formula: C37H37N3O3

Molecular Weight: 571.72

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1nc2ccccc2cc1-c1cc(C(C)C)c2cc(-c3cc(C(C)C)c4ccc(OC)nc4c3)c(OC)nc2c1

Standard InChI:  InChI=1S/C37H37N3O3/c1-8-43-37-29(15-23-11-9-10-12-32(23)39-37)24-17-28(22(4)5)31-20-30(36(42-7)40-34(31)19-24)25-16-27(21(2)3)26-13-14-35(41-6)38-33(26)18-25/h9-22H,8H2,1-7H3

Standard InChI Key:  RMZBJOXQEYRXRJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1253485

   7-(2-Ethoxyquinolin-3-yl)-2-methoxy-3-(2-methoxy-5-propan-2-ylquinolin-7-yl)-5-propan-2-ylquinoline

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: 571.72

Molecular Weight (Monoisotopic): 571.2835

AlogP: 9.33

#Rotatable Bonds: 8

Polar Surface Area: 66.36

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 2.74

CX LogP: 9.90

CX LogD: 9.90

Aromatic Rings: 6

Heavy Atoms: 43

QED Weighted: 0.18

Np Likeness Score: -0.41

References

1. Broch S, Hénon H, Debaud AL, Fogeron ML, Bonnefoy-Bérard N, Anizon F, Moreau P..  (2010)  Synthesis and biological activities of new di- and trimeric quinoline derivatives.,  18  (19): [PMID:20800501] [10.1016/j.bmc.2010.07.029]

Source

Source(1):

• Scientific Literature