NA

ID: ALA4859731

PubChem CID: 164614271

Max Phase: Preclinical

Molecular Formula: C33H33N3O9S

Molecular Weight: 647.71

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(SCc2cn([C@H]3c4cc5c(cc4[C@@H](c4cc(OC)c(OC)c(OC)c4)[C@H]4C(=O)OC[C@@H]43)OCO5)nn2)cc1OC

Standard InChI:  InChI=1S/C33H33N3O9S/c1-38-23-7-6-19(10-24(23)39-2)46-15-18-13-36(35-34-18)31-21-12-26-25(44-16-45-26)11-20(21)29(30-22(31)14-43-33(30)37)17-8-27(40-3)32(42-5)28(9-17)41-4/h6-13,22,29-31H,14-16H2,1-5H3/t22-,29+,30-,31-/m0/s1

Standard InChI Key:  YBUGHCNDIFHPOG-ZFXZTJKDSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4859731

   ---

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: 647.71

Molecular Weight (Monoisotopic): 647.1938

AlogP: 4.87

#Rotatable Bonds: 10

Polar Surface Area: 121.62

Molecular Species: NEUTRAL

HBA: 13

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 0.21

CX LogP: 3.97

CX LogD: 3.97

Aromatic Rings: 4

Heavy Atoms: 46

QED Weighted: 0.17

Np Likeness Score: 0.04

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