NA

ID: ALA4875038

PubChem CID: 164627900

Max Phase: Preclinical

Molecular Formula: C29H26O10

Molecular Weight: 534.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc([C@@H]2c3cc4c(cc3[C@@H](OC(=O)/C=C/c3ccco3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC

Standard InChI:  InChI=1S/C29H26O10/c1-32-22-9-15(10-23(33-2)28(22)34-3)25-17-11-20-21(38-14-37-20)12-18(17)27(19-13-36-29(31)26(19)25)39-24(30)7-6-16-5-4-8-35-16/h4-12,19,25-27H,13-14H2,1-3H3/b7-6+/t19-,25+,26-,27+/m0/s1

Standard InChI Key:  MPYYNXGFDAPBDL-SYRHMPAVSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4875038

   ---

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: 534.52

Molecular Weight (Monoisotopic): 534.1526

AlogP: 4.27

#Rotatable Bonds: 7

Polar Surface Area: 111.89

Molecular Species: NEUTRAL

HBA: 10

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.72

CX LogD: 3.72

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.32

Np Likeness Score: 1.12

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