1,8-Bis(benzyloxy)-9,10-anthraquinone-N-(2-hydroxyethyl)-3-carboxamide

ID: ALA4475798

PubChem CID: 141535401

Max Phase: Preclinical

Molecular Formula: C31H25NO6

Molecular Weight: 507.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NCCO)c1cc(OCc2ccccc2)c2c(c1)C(=O)c1cccc(OCc3ccccc3)c1C2=O

Standard InChI:  InChI=1S/C31H25NO6/c33-15-14-32-31(36)22-16-24-28(26(17-22)38-19-21-10-5-2-6-11-21)30(35)27-23(29(24)34)12-7-13-25(27)37-18-20-8-3-1-4-9-20/h1-13,16-17,33H,14-15,18-19H2,(H,32,36)

Standard InChI Key:  RRVUAYGQABVWME-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    8.1025  -15.6174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7043   -9.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9969   -9.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9244  -15.6194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6309  -14.3929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 37 38  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4475798

   ---

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: 507.54

Molecular Weight (Monoisotopic): 507.1682

AlogP: 4.34

#Rotatable Bonds: 9

Polar Surface Area: 101.93

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.56

CX Basic pKa: ┄

CX LogP: 4.44

CX LogD: 4.44

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.31

Np Likeness Score: -0.02

References

1. Tian W, Li J, Su Z, Lan F, Li Z, Liang D, Wang C, Li D, Hou H..  (2019)  Novel Anthraquinone Compounds Induce Cancer Cell Death through Paraptosis.,  10  (5): [PMID:31097991] [10.1021/acsmedchemlett.8b00624]

Source

Source(1):

• Scientific Literature