2,2'-Dimethoxy-5'-isobutyl-5-isopropyl-3,7'-biquinoline

ID: ALA1254426

Chembl Id: CHEMBL1254426

PubChem CID: 52943874

Max Phase: Preclinical

Molecular Formula: C27H30N2O2

Molecular Weight: 414.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc2c(CC(C)C)cc(-c3cc4c(C(C)C)cccc4nc3OC)cc2n1

Standard InChI:  InChI=1S/C27H30N2O2/c1-16(2)12-18-13-19(14-25-21(18)10-11-26(28-25)30-5)22-15-23-20(17(3)4)8-7-9-24(23)29-27(22)31-6/h7-11,13-17H,12H2,1-6H3

Standard InChI Key:  GBIMPPSLQDRNPO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1254426

   2-Methoxy-3-[2-methoxy-5-(2-methylpropyl)quinolin-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: 414.55

Molecular Weight (Monoisotopic): 414.2307

AlogP: 6.79

#Rotatable Bonds: 6

Polar Surface Area: 44.24

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 2.74

CX LogP: 7.74

CX LogD: 7.74

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.35

Np Likeness Score: -0.36

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