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

ID: ALA4765013

PubChem CID: 162661299

Max Phase: Preclinical

Molecular Formula: C30H26N4O6S

Molecular Weight: 570.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(S(=O)(=O)N2CCN(c3c([N+](=O)[O-])cc4c5c(cccc35)C(=O)N(Cc3ccccc3)C4=O)CC2)cc1

Standard InChI:  InChI=1S/C30H26N4O6S/c1-20-10-12-22(13-11-20)41(39,40)32-16-14-31(15-17-32)28-23-8-5-9-24-27(23)25(18-26(28)34(37)38)30(36)33(29(24)35)19-21-6-3-2-4-7-21/h2-13,18H,14-17,19H2,1H3

Standard InChI Key:  QVGJPHRSCQTLIN-UHFFFAOYSA-N

Molfile:  

 
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M  CHG  2  17   1  19  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4765013

   ---

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: 570.63

Molecular Weight (Monoisotopic): 570.1573

AlogP: 4.36

#Rotatable Bonds: 6

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: 4.88

CX LogD: 4.88

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.19

Np Likeness Score: -1.44

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