NA

ID: ALA4783329

PubChem CID: 162665600

Max Phase: Preclinical

Molecular Formula: C34H42N2O5

Molecular Weight: 558.72

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1C(CCCCOc1ccc(cc1)CC3N(C)CC2)N(C)CC4

Standard InChI:  InChI=1S/C34H42N2O5/c1-35-16-14-24-20-31(38-4)33(39-5)34-32(24)27(35)8-6-7-17-40-25-11-9-22(10-12-25)18-28-26-21-30(41-34)29(37-3)19-23(26)13-15-36(28)2/h9-12,19-21,27-28H,6-8,13-18H2,1-5H3

Standard InChI Key:  TUDBXAHSTMDBFR-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4783329

   ---

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: 558.72

Molecular Weight (Monoisotopic): 558.3094

AlogP: 6.37

#Rotatable Bonds: 3

Polar Surface Area: 52.63

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 8.34

CX LogP: 5.79

CX LogD: 4.44

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.37

Np Likeness Score: 1.47

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