NA

ID: ALA4787286

PubChem CID: 162667846

Max Phase: Preclinical

Molecular Formula: C38H39F3N2O6

Molecular Weight: 676.73

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1C(Cc1ccc(OC(F)(F)F)c(c1)Oc1ccc(cc1)CC3N(C)CC2)N(C)CC4

Standard InChI:  InChI=1S/C38H39F3N2O6/c1-42-14-12-24-19-31(44-3)33-21-27(24)28(42)16-22-6-9-26(10-7-22)47-32-18-23(8-11-30(32)49-38(39,40)41)17-29-35-25(13-15-43(29)2)20-34(45-4)36(46-5)37(35)48-33/h6-11,18-21,28-29H,12-17H2,1-5H3

Standard InChI Key:  GXYCRLYOVMMTJP-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4787286

   ---

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: 676.73

Molecular Weight (Monoisotopic): 676.2760

AlogP: 8.05

#Rotatable Bonds: 4

Polar Surface Area: 61.86

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 8.27

CX LogP: 8.07

CX LogD: 6.84

Aromatic Rings: 4

Heavy Atoms: 49

QED Weighted: 0.22

Np Likeness Score: 1.33

References

1. Schütz R,Müller M,Geisslinger F,Vollmar A,Bartel K,Bracher F.  (2020)  Synthesis, biological evaluation and toxicity of novel tetrandrine analogues.,  207  [PMID:32942071] [10.1016/j.ejmech.2020.112810]

2. Schütz R,Müller M,Geisslinger F,Vollmar A,Bartel K,Bracher F.  (2020)  Synthesis, biological evaluation and toxicity of novel tetrandrine analogues.,  207  [PMID:32942071] [10.1016/j.ejmech.2020.112810]

Source

Source(1):

• Scientific Literature