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

ID: ALA4547419

PubChem CID: 155553476

Max Phase: Preclinical

Molecular Formula: C35H35N3O6S

Molecular Weight: 625.75

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc2c(cc1OC)CN(Cc1ccc(-c3ccc(OCCCOc4nonc4[S+]([O-])c4ccccc4)cc3)cc1)CC2

Standard InChI:  InChI=1S/C35H35N3O6S/c1-40-32-21-28-17-18-38(24-29(28)22-33(32)41-2)23-25-9-11-26(12-10-25)27-13-15-30(16-14-27)42-19-6-20-43-34-35(37-44-36-34)45(39)31-7-4-3-5-8-31/h3-5,7-16,21-22H,6,17-20,23-24H2,1-2H3

Standard InChI Key:  NQYXUEQNOKDVCE-UHFFFAOYSA-N

Molfile:  

 
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M  CHG  2  38   1  40  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4547419

   ---

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: 625.75

Molecular Weight (Monoisotopic): 625.2247

AlogP: 6.33

#Rotatable Bonds: 13

Polar Surface Area: 102.14

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: 6.15

CX LogD: 5.67

Aromatic Rings: 5

Heavy Atoms: 45

QED Weighted: 0.11

Np Likeness Score: -0.69

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