NA

ID: ALA4878910

PubChem CID: 164627525

Max Phase: Preclinical

Molecular Formula: C32H28BrN3O9

Molecular Weight: 678.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)Cn3cc(-c5cccc(Br)c5)nn3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC

Standard InChI:  InChI=1S/C32H28BrN3O9/c1-39-25-8-17(9-26(40-2)31(25)41-3)28-19-10-23-24(44-15-43-23)11-20(19)30(21-14-42-32(38)29(21)28)45-27(37)13-36-12-22(34-35-36)16-5-4-6-18(33)7-16/h4-12,21,28-30H,13-15H2,1-3H3/t21-,28+,29-,30-/m0/s1

Standard InChI Key:  PNUDIEKDKHJBPZ-MMNYTADISA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4878910

   ---

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: 678.49

Molecular Weight (Monoisotopic): 677.1009

AlogP: 4.68

#Rotatable Bonds: 8

Polar Surface Area: 129.46

Molecular Species: NEUTRAL

HBA: 12

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.59

CX LogD: 4.59

Aromatic Rings: 4

Heavy Atoms: 45

QED Weighted: 0.24

Np Likeness Score: 0.32

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