6,7-Dimethoxy-2-((4'-(3-((4-methyl-1,2,5-oxadiazol-3-yl)oxy)-propoxy)biphen-4-yl)methyl)-1,2,3,4-tetrahydroisoquinoline

ID: ALA4449242

PubChem CID: 155520563

Max Phase: Preclinical

Molecular Formula: C30H33N3O5

Molecular Weight: 515.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc2c(cc1OC)CN(Cc1ccc(-c3ccc(OCCCOc4nonc4C)cc3)cc1)CC2

Standard InChI:  InChI=1S/C30H33N3O5/c1-21-30(32-38-31-21)37-16-4-15-36-27-11-9-24(10-12-27)23-7-5-22(6-8-23)19-33-14-13-25-17-28(34-2)29(35-3)18-26(25)20-33/h5-12,17-18H,4,13-16,19-20H2,1-3H3

Standard InChI Key:  KEIBDNCEUNQCGA-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4449242

   ---

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

Calculated Properties

Molecular Weight: 515.61

Molecular Weight (Monoisotopic): 515.2420

AlogP: 5.47

#Rotatable Bonds: 11

Polar Surface Area: 79.08

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 7.70

CX LogP: 4.87

CX LogD: 4.40

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.24

Np Likeness Score: -0.91

References

1. Guglielmo S, Lazzarato L, Contino M, Perrone MG, Chegaev K, Carrieri A, Fruttero R, Colabufo NA, Gasco A..  (2016)  Structure-Activity Relationship Studies on Tetrahydroisoquinoline Derivatives: [4'-(6,7-Dimethoxy-3,4-dihydro-1H-isoquinolin-2-ylmethyl)biphenyl-4-ol] (MC70) Conjugated through Flexible Alkyl Chains with Furazan Moieties Gives Rise to Potent and Selective Ligands of P-glycoprotein.,  59  (14): [PMID:27336199] [10.1021/acs.jmedchem.6b00252]

Source

Source(1):

• Scientific Literature