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

ID: ALA4093700

PubChem CID: 137655403

Max Phase: Preclinical

Molecular Formula: C30H33N5O4

Molecular Weight: 527.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc2c(cc1OC)CN(CCn1cc(COc3ccccc3C(=O)Nc3ccccc3C)nn1)CC2

Standard InChI:  InChI=1S/C30H33N5O4/c1-21-8-4-6-10-26(21)31-30(36)25-9-5-7-11-27(25)39-20-24-19-35(33-32-24)15-14-34-13-12-22-16-28(37-2)29(38-3)17-23(22)18-34/h4-11,16-17,19H,12-15,18,20H2,1-3H3,(H,31,36)

Standard InChI Key:  BXJYOCWGNNBSDR-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4093700

   ---

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: 527.63

Molecular Weight (Monoisotopic): 527.2533

AlogP: 4.49

#Rotatable Bonds: 10

Polar Surface Area: 90.74

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 7.14

CX LogP: 4.74

CX LogD: 4.55

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.32

Np Likeness Score: -1.58

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