NA

ID: ALA4873595

PubChem CID: 164623934

Max Phase: Preclinical

Molecular Formula: C31H27ClO9

Molecular Weight: 579.00

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)/C=C/c3cccc(Cl)c3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC

Standard InChI:  InChI=1S/C31H27ClO9/c1-35-24-10-17(11-25(36-2)30(24)37-3)27-19-12-22-23(40-15-39-22)13-20(19)29(21-14-38-31(34)28(21)27)41-26(33)8-7-16-5-4-6-18(32)9-16/h4-13,21,27-29H,14-15H2,1-3H3/b8-7+/t21-,27+,28-,29-/m0/s1

Standard InChI Key:  ROJUPQISQSNDON-XQBWYMAKSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4873595

   ---

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: 579.00

Molecular Weight (Monoisotopic): 578.1344

AlogP: 5.33

#Rotatable Bonds: 7

Polar Surface Area: 98.75

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.26

CX LogD: 5.26

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.27

Np Likeness Score: 1.06

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