2-((3,4-dimethoxyphenyl)(hydroxy)methyl)-1,4-dihydroxyanthracene-9,10-dione

ID: ALA4567917

PubChem CID: 155560682

Max Phase: Preclinical

Molecular Formula: C23H18O7

Molecular Weight: 406.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(C(O)c2cc(O)c3c(c2O)C(=O)c2ccccc2C3=O)cc1OC

Standard InChI:  InChI=1S/C23H18O7/c1-29-16-8-7-11(9-17(16)30-2)20(25)14-10-15(24)18-19(23(14)28)22(27)13-6-4-3-5-12(13)21(18)26/h3-10,20,24-25,28H,1-2H3

Standard InChI Key:  AIZSNTQOPWWPHD-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   10.4480  -10.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4578  -11.6526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4567917

   ---

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: 406.39

Molecular Weight (Monoisotopic): 406.1053

AlogP: 2.97

#Rotatable Bonds: 4

Polar Surface Area: 113.29

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.49

CX Basic pKa: ┄

CX LogP: 4.31

CX LogD: 4.28

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.45

Np Likeness Score: 0.76

References

1. Liu Y, Liang Y, Jiang J, Qin Q, Wang L, Liu X..  (2019)  Design, synthesis and biological evaluation of 1,4-dihydroxyanthraquinone derivatives as anticancer agents.,  29  (9): [PMID:30846253] [10.1016/j.bmcl.2019.02.026]

Source

Source(1):

• Scientific Literature