Tert-butyl 4-(2-(4-chlorobenzyl)-5-nitro-1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinolin-6-yl)piperazine-1-carboxylate

ID: ALA4744058

PubChem CID: 162645416

Max Phase: Preclinical

Molecular Formula: C28H27ClN4O6

Molecular Weight: 551.00

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(C)OC(=O)N1CCN(c2c([N+](=O)[O-])cc3c4c(cccc24)C(=O)N(Cc2ccc(Cl)cc2)C3=O)CC1

Standard InChI:  InChI=1S/C28H27ClN4O6/c1-28(2,3)39-27(36)31-13-11-30(12-14-31)24-19-5-4-6-20-23(19)21(15-22(24)33(37)38)26(35)32(25(20)34)16-17-7-9-18(29)10-8-17/h4-10,15H,11-14,16H2,1-3H3

Standard InChI Key:  IUHPQXJEPQJJCJ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   45.1710   -2.5644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   36.1451   -1.3747    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  14   1  16  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4744058

   ---

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: 551.00

Molecular Weight (Monoisotopic): 550.1619

AlogP: 5.25

#Rotatable Bonds: 4

Polar Surface Area: 113.30

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.03

CX LogD: 5.03

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.25

Np Likeness Score: -1.28

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