NA

ID: ALA4864088

PubChem CID: 164623177

Max Phase: Preclinical

Molecular Formula: C34H35N3O9

Molecular Weight: 629.67

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(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/C34H35N3O9/c1-34(2,46-20-9-7-19(39-3)8-10-20)28-15-37(36-35-28)31-22-14-25-24(44-17-45-25)13-21(22)29(30-23(31)16-43-33(30)38)18-11-26(40-4)32(42-6)27(12-18)41-5/h7-15,23,29-31H,16-17H2,1-6H3/t23-,29+,30-,31-/m0/s1

Standard InChI Key:  QYUFHRDDTXYAHB-FZOKDMSLSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4864088

   ---

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: 629.67

Molecular Weight (Monoisotopic): 629.2373

AlogP: 4.88

#Rotatable Bonds: 9

Polar Surface Area: 121.62

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: 4.65

CX LogD: 4.65

Aromatic Rings: 4

Heavy Atoms: 46

QED Weighted: 0.24

Np Likeness Score: 0.31

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