NA

ID: ALA4855816

PubChem CID: 164618230

Max Phase: Preclinical

Molecular Formula: C34H33N3O10

Molecular Weight: 643.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(C(C)=O)ccc1OCc1cn([C@H]2c3cc4c(cc3[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@H]3C(=O)OC[C@@H]32)OCO4)nn1

Standard InChI:  InChI=1S/C34H33N3O10/c1-17(38)18-6-7-24(25(8-18)40-2)44-14-20-13-37(36-35-20)32-22-12-27-26(46-16-47-27)11-21(22)30(31-23(32)15-45-34(31)39)19-9-28(41-3)33(43-5)29(10-19)42-4/h6-13,23,30-32H,14-16H2,1-5H3/t23-,30+,31-,32-/m0/s1

Standard InChI Key:  XOQIRKRLTWXIRM-BFMZVLTGSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4855816

   ---

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: 643.65

Molecular Weight (Monoisotopic): 643.2166

AlogP: 4.35

#Rotatable Bonds: 10

Polar Surface Area: 138.69

Molecular Species: NEUTRAL

HBA: 13

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.21

CX LogD: 3.21

Aromatic Rings: 4

Heavy Atoms: 47

QED Weighted: 0.18

Np Likeness Score: 0.15

References

1. Xiao J, Gao M, Sun Z, Diao Q, Wang P, Gao F..  (2020)  Recent advances of podophyllotoxin/epipodophyllotoxin hybrids in anticancer activity, mode of action, and structure-activity relationship: An update (2010-2020).,  208  [PMID:32992133] [10.1016/j.ejmech.2020.112830]

Source

Source(1):

• Scientific Literature