2-((1-(2-(6,7-Dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)ethyl)-1H-1,2,3-triazol-4-yl)methoxy)-N-(3-methoxyphenyl)benzamide

ID: ALA4071352

PubChem CID: 137638514

Max Phase: Preclinical

Molecular Formula: C30H33N5O5

Molecular Weight: 543.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cccc(NC(=O)c2ccccc2OCc2cn(CCN3CCc4cc(OC)c(OC)cc4C3)nn2)c1

Standard InChI:  InChI=1S/C30H33N5O5/c1-37-25-8-6-7-23(17-25)31-30(36)26-9-4-5-10-27(26)40-20-24-19-35(33-32-24)14-13-34-12-11-21-15-28(38-2)29(39-3)16-22(21)18-34/h4-10,15-17,19H,11-14,18,20H2,1-3H3,(H,31,36)

Standard InChI Key:  GQQAPGUMHVTVGJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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 35 39  1  0
 39 40  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4071352

   ---

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: 543.62

Molecular Weight (Monoisotopic): 543.2482

AlogP: 4.19

#Rotatable Bonds: 11

Polar Surface Area: 99.97

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 7.14

CX LogP: 4.07

CX LogD: 3.88

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.30

Np Likeness Score: -1.55

References

1. Pan M, Cui J, Jiao L, Ghaleb H, Liao C, Zhou J, Kairuki M, Lin H, Huang W, Qian H..  (2017)  Synthesis and biological evaluation of JL-A7 derivatives as potent ABCB1 inhibitors.,  25  (15): [PMID:28645831] [10.1016/j.bmc.2017.06.015]

Source

Source(1):

• Scientific Literature