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

ID: ALA4740633

PubChem CID: 162644608

Max Phase: Preclinical

Molecular Formula: C31H28N4O8S

Molecular Weight: 616.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(S(=O)(=O)N2CCN(c3c([N+](=O)[O-])cc4c5c(cccc35)C(=O)N(CCc3ccc(O)c(O)c3)C4=O)CC2)cc1

Standard InChI:  InChI=1S/C31H28N4O8S/c1-19-5-8-21(9-6-19)44(42,43)33-15-13-32(14-16-33)29-22-3-2-4-23-28(22)24(18-25(29)35(40)41)31(39)34(30(23)38)12-11-20-7-10-26(36)27(37)17-20/h2-10,17-18,36-37H,11-16H2,1H3

Standard InChI Key:  XGOATHMPYPQXFC-UHFFFAOYSA-N

Molfile:  

 
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M  CHG  2  17   1  19  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4740633

   ---

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: 616.65

Molecular Weight (Monoisotopic): 616.1628

AlogP: 3.82

#Rotatable Bonds: 7

Polar Surface Area: 161.60

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.29

CX Basic pKa: ┄

CX LogP: 4.56

CX LogD: 4.55

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.14

Np Likeness Score: -1.05

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