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

ID: ALA4092147

PubChem CID: 132576655

Max Phase: Preclinical

Molecular Formula: C29H30ClN5O4

Molecular Weight: 548.04

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc2c(cc1OC)CN(CCn1cc(COc3ccccc3C(=O)Nc3ccc(Cl)cc3)nn1)CC2

Standard InChI:  InChI=1S/C29H30ClN5O4/c1-37-27-15-20-11-12-34(17-21(20)16-28(27)38-2)13-14-35-18-24(32-33-35)19-39-26-6-4-3-5-25(26)29(36)31-23-9-7-22(30)8-10-23/h3-10,15-16,18H,11-14,17,19H2,1-2H3,(H,31,36)

Standard InChI Key:  QBDZENAQSFTMMG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   11.9669  -14.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9682  -15.1353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6740  -13.9042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   19.1865  -10.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3676  -10.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5996   -9.5460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5162  -15.5350    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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 27 31  1  0
 31 32  1  0
 30 33  1  0
 10 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 10  1  0
 36 39  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4092147

   ---

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: 548.04

Molecular Weight (Monoisotopic): 547.1986

AlogP: 4.84

#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: 4.83

CX LogD: 4.64

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.30

Np Likeness Score: -1.61

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