(R,S)-5''-(Butan-2-yl)-5'-isobutyl-5-isopropyl-2,2',2''-trimethoxy-3,7':3,7''-terquinoline

ID: ALA1253484

Chembl Id: CHEMBL1253484

PubChem CID: 52949677

Max Phase: Preclinical

Molecular Formula: C41H45N3O3

Molecular Weight: 627.83

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC(C)c1cc(-c2cc3c(CC(C)C)cc(-c4cc5c(C(C)C)cccc5nc4OC)cc3nc2OC)cc2nc(OC)ccc12

Standard InChI:  InChI=1S/C41H45N3O3/c1-10-25(6)31-18-28(20-37-30(31)14-15-39(42-37)45-7)33-21-32-26(16-23(2)3)17-27(19-38(32)44-41(33)47-9)34-22-35-29(24(4)5)12-11-13-36(35)43-40(34)46-8/h11-15,17-25H,10,16H2,1-9H3

Standard InChI Key:  CIGZJTJSUNJUNI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1253484

   3-(5-Butan-2-yl-2-methoxyquinolin-7-yl)-2-methoxy-7-(2-methoxy-5-propan-2-ylquinolin-3-yl)-5-(2-methylpropyl)quinoline

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: 627.83

Molecular Weight (Monoisotopic): 627.3461

AlogP: 10.53

#Rotatable Bonds: 10

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: 2.83

CX LogP: 11.68

CX LogD: 11.68

Aromatic Rings: 6

Heavy Atoms: 47

QED Weighted: 0.15

Np Likeness Score: -0.19

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