2-((bis(2-chloroethyl)amino)(4-(trifluoromethoxy)phenyl)methyl)-1,4-dihydroxyanthracene-9,10-dione

ID: ALA4593714

PubChem CID: 141750625

Max Phase: Preclinical

Molecular Formula: C26H20Cl2F3NO5

Molecular Weight: 554.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1c2ccccc2C(=O)c2c(O)c(C(c3ccc(OC(F)(F)F)cc3)N(CCCl)CCCl)cc(O)c21

Standard InChI:  InChI=1S/C26H20Cl2F3NO5/c27-9-11-32(12-10-28)22(14-5-7-15(8-6-14)37-26(29,30)31)18-13-19(33)20-21(25(18)36)24(35)17-4-2-1-3-16(17)23(20)34/h1-8,13,22,33,36H,9-12H2

Standard InChI Key:  QKTBVOGFMVRFQZ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4593714

   ---

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: 554.35

Molecular Weight (Monoisotopic): 553.0671

AlogP: 5.64

#Rotatable Bonds: 8

Polar Surface Area: 87.07

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.85

CX Basic pKa: 3.99

CX LogP: 8.10

CX LogD: 7.97

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.22

Np Likeness Score: 0.08

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