1-(4-hydroxy-3-(4-(((S)-7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl)phenoxy)benzyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol

ID: ALA5280570

Max Phase: Preclinical

Molecular Formula: C34H36N2O6

Molecular Weight: 568.67

Names and Identifiers

Canonical SMILES:  COc1cc2c(cc1O)C(Cc1ccc(O)c(Oc3ccc(C[C@@H]4NCCc5cc(OC)c(O)cc54)cc3)c1)NCC2

Standard InChI:  InChI=1S/C34H36N2O6/c1-40-32-16-22-9-11-35-27(25(22)18-30(32)38)13-20-3-6-24(7-4-20)42-34-15-21(5-8-29(34)37)14-28-26-19-31(39)33(41-2)17-23(26)10-12-36-28/h3-8,15-19,27-28,35-39H,9-14H2,1-2H3/t27-,28?/m0/s1

Standard InChI Key:  DUBVXSGAOWUPMY-MBMZGMDYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5280570

   ---

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 568.67

Molecular Weight (Monoisotopic): 568.2573

AlogP: 5.47

#Rotatable Bonds: 8

Polar Surface Area: 112.44

Molecular Species: BASE

HBA: 8

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.65

CX Basic pKa: 9.12

CX LogP: 4.74

CX LogD: 3.05

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.19

Np Likeness Score: 0.73

References

1. Bai R, Yao C, Zhong Z, Ge J, Bai Z, Ye X, Xie T, Xie Y..  (2021)  Discovery of natural anti-inflammatory alkaloids: Potential leads for the drug discovery for the treatment of inflammation.,  213  [PMID:33454546] [10.1016/j.ejmech.2021.113165]

Source

Source(1):

• Scientific Literature