2-Butyl-5-nitro-6-(4-tosylpiperazin-1-yl)-1H-benzo[de]isoquinoline-1,3(2H)-dione

ID: ALA4744657

PubChem CID: 162647922

Max Phase: Preclinical

Molecular Formula: C27H28N4O6S

Molecular Weight: 536.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCN1C(=O)c2cccc3c(N4CCN(S(=O)(=O)c5ccc(C)cc5)CC4)c([N+](=O)[O-])cc(c23)C1=O

Standard InChI:  InChI=1S/C27H28N4O6S/c1-3-4-12-30-26(32)21-7-5-6-20-24(21)22(27(30)33)17-23(31(34)35)25(20)28-13-15-29(16-14-28)38(36,37)19-10-8-18(2)9-11-19/h5-11,17H,3-4,12-16H2,1-2H3

Standard InChI Key:  ZGJPECDRTAYCFH-UHFFFAOYSA-N

Molfile:  

 
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M  CHG  2  17   1  19  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4744657

   ---

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: 536.61

Molecular Weight (Monoisotopic): 536.1730

AlogP: 3.96

#Rotatable Bonds: 7

Polar Surface Area: 121.14

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.48

CX LogD: 4.48

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.25

Np Likeness Score: -1.48

References

1. Liang GB,Wei JH,Jiang H,Huang RZ,Qin JT,Wang HL,Wang HS,Zhang Y.  (2021)  Design, synthesis and antitumor evaluation of new 1,8-naphthalimide derivatives targeting nuclear DNA.,  210  [PMID:33109400] [10.1016/j.ejmech.2020.112951]

Source

Source(1):

• Scientific Literature