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

ID: ALA4470974

PubChem CID: 155534847

Max Phase: Preclinical

Molecular Formula: C30H33N3O6

Molecular Weight: 531.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc2c(cc1OC)CN(Cc1ccc(-c3ccc(OCCCOc4nonc4OC)cc3)cc1)CC2

Standard InChI:  InChI=1S/C30H33N3O6/c1-34-27-17-24-13-14-33(20-25(24)18-28(27)35-2)19-21-5-7-22(8-6-21)23-9-11-26(12-10-23)37-15-4-16-38-30-29(36-3)31-39-32-30/h5-12,17-18H,4,13-16,19-20H2,1-3H3

Standard InChI Key:  SVBPQYYVZNCDAM-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4470974

   ---

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: 531.61

Molecular Weight (Monoisotopic): 531.2369

AlogP: 5.17

#Rotatable Bonds: 12

Polar Surface Area: 88.31

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 7.70

CX LogP: 5.18

CX LogD: 4.70

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.23

Np Likeness Score: -0.81

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