NA

ID: ALA4879161

PubChem CID: 164627538

Max Phase: Preclinical

Molecular Formula: C33H31N3O10

Molecular Weight: 629.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2cn(CC(=O)O[C@H]3c4cc5c(cc4[C@@H](c4cc(OC)c(OC)c(OC)c4)[C@H]4C(=O)OC[C@@H]43)OCO5)nn2)cc1

Standard InChI:  InChI=1S/C33H31N3O10/c1-39-19-7-5-17(6-8-19)23-13-36(35-34-23)14-28(37)46-31-21-12-25-24(44-16-45-25)11-20(21)29(30-22(31)15-43-33(30)38)18-9-26(40-2)32(42-4)27(10-18)41-3/h5-13,22,29-31H,14-16H2,1-4H3/t22-,29+,30-,31-/m0/s1

Standard InChI Key:  WMAJDLQEAVSXDG-ZFXZTJKDSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4879161

   ---

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: 3.93

#Rotatable Bonds: 9

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: 3.66

CX LogD: 3.66

Aromatic Rings: 4

Heavy Atoms: 46

QED Weighted: 0.25

Np Likeness Score: 0.41

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