NA

ID: ALA4876946

PubChem CID: 164625777

Max Phase: Preclinical

Molecular Formula: C35H37N3O8

Molecular Weight: 627.69

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCc1ccc(OC(C)(C)c2cn([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/C35H37N3O8/c1-7-19-8-10-21(11-9-19)46-35(2,3)29-16-38(37-36-29)32-23-15-26-25(44-18-45-26)14-22(23)30(31-24(32)17-43-34(31)39)20-12-27(40-4)33(42-6)28(13-20)41-5/h8-16,24,30-32H,7,17-18H2,1-6H3/t24-,30+,31-,32-/m0/s1

Standard InChI Key:  FSUHZDDNIPPLOK-BSCAUQEJSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4876946

   ---

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: 627.69

Molecular Weight (Monoisotopic): 627.2581

AlogP: 5.43

#Rotatable Bonds: 9

Polar Surface Area: 112.39

Molecular Species: NEUTRAL

HBA: 11

HBD: ┄

#RO5 Violations: 3

HBA (Lipinski): 11

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 3

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.77

CX LogD: 5.77

Aromatic Rings: 4

Heavy Atoms: 46

QED Weighted: 0.22

Np Likeness Score: 0.23

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