NA

ID: ALA4846267

PubChem CID: 164609196

Max Phase: Preclinical

Molecular Formula: C32H29N3O10

Molecular Weight: 615.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc([C@@H]2c3cc4c(cc3[C@H](n3cc(COc5ccc6c(c5)OCO6)nn3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC

Standard InChI:  InChI=1S/C32H29N3O10/c1-37-26-6-16(7-27(38-2)31(26)39-3)28-19-9-24-25(45-15-44-24)10-20(19)30(21-13-41-32(36)29(21)28)35-11-17(33-34-35)12-40-18-4-5-22-23(8-18)43-14-42-22/h4-11,21,28-30H,12-15H2,1-3H3/t21-,28+,29-,30-/m0/s1

Standard InChI Key:  FXTPALJMNLZDLM-MMNYTADISA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4846267

   ---

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: 615.60

Molecular Weight (Monoisotopic): 615.1853

AlogP: 3.86

#Rotatable Bonds: 8

Polar Surface Area: 130.85

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: 45

QED Weighted: 0.27

Np Likeness Score: 0.19

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