14-N-Acetyl-tetrandrine

ID: ALA4103348

PubChem CID: 130422407

Max Phase: Preclinical

Molecular Formula: C40H45N3O7

Molecular Weight: 679.81

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(NC(C)=O)c2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3

Standard InChI:  InChI=1S/C40H45N3O7/c1-23(44)41-30-22-34(46-5)35-20-27(30)17-32-38-26(13-15-43(32)3)19-37(47-6)39(48-7)40(38)50-36-21-29-25(18-33(36)45-4)12-14-42(2)31(29)16-24-8-10-28(49-35)11-9-24/h8-11,18-22,31-32H,12-17H2,1-7H3,(H,41,44)/t31-,32-/m0/s1

Standard InChI Key:  IKEUJTMLULSZNJ-ACHIHNKUSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4103348

   ---

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: 679.81

Molecular Weight (Monoisotopic): 679.3258

AlogP: 7.12

#Rotatable Bonds: 5

Polar Surface Area: 90.96

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 8.19

CX LogP: 5.72

CX LogD: 4.64

Aromatic Rings: 4

Heavy Atoms: 50

QED Weighted: 0.24

Np Likeness Score: 1.22

References

1. Lan J, Wang N, Huang L, Liu Y, Ma X, Lou H, Chen C, Feng Y, Pan W..  (2017)  Design and synthesis of novel tetrandrine derivatives as potential anti-tumor agents against human hepatocellular carcinoma.,  127  [PMID:28109948] [10.1016/j.ejmech.2017.01.008]

Source

Source(1):

• Scientific Literature