NA

ID: ALA4877498

PubChem CID: 164628021

Max Phase: Preclinical

Molecular Formula: C33H31N3O10

Molecular Weight: 629.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)Cn3cc(COc5ccccc5)nn3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC

Standard InChI:  InChI=1S/C33H31N3O10/c1-39-26-9-18(10-27(40-2)32(26)41-3)29-21-11-24-25(45-17-44-24)12-22(21)31(23-16-43-33(38)30(23)29)46-28(37)14-36-13-19(34-35-36)15-42-20-7-5-4-6-8-20/h4-13,23,29-31H,14-17H2,1-3H3/t23-,29+,30-,31-/m0/s1

Standard InChI Key:  ANVUKRBFCUJPFB-FZOKDMSLSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4877498

   ---

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: 629.62

Molecular Weight (Monoisotopic): 629.2009

AlogP: 3.83

#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: 3.43

CX LogD: 3.43

Aromatic Rings: 4

Heavy Atoms: 46

QED Weighted: 0.24

Np Likeness Score: 0.30

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