(E)-2-(2-(4-(3-(3,4,5-Trifluorophenyl)acryloyl)piperazin-1-yl)ethyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione

ID: ALA4539838

PubChem CID: 155549834

Max Phase: Preclinical

Molecular Formula: C27H22F3N3O3

Molecular Weight: 493.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(/C=C/c1cc(F)c(F)c(F)c1)N1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1

Standard InChI:  InChI=1S/C27H22F3N3O3/c28-21-15-17(16-22(29)25(21)30)7-8-23(34)32-12-9-31(10-13-32)11-14-33-26(35)19-5-1-3-18-4-2-6-20(24(18)19)27(33)36/h1-8,15-16H,9-14H2/b8-7+

Standard InChI Key:  DXQADIAEXHXFQK-BQYQJAHWSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4539838

   ---

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: 493.49

Molecular Weight (Monoisotopic): 493.1613

AlogP: 3.71

#Rotatable Bonds: 5

Polar Surface Area: 60.93

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.22

CX LogP: 3.79

CX LogD: 3.76

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.31

Np Likeness Score: -0.94

References

1. Sankara Rao N, Nagesh N, Lakshma Nayak V, Sunkari S, Tokala R, Kiranmai G, Regur P, Shankaraiah N, Kamal A..  (2019)  Design and synthesis of DNA-intercalative naphthalimide-benzothiazole/cinnamide derivatives: cytotoxicity evaluation and topoisomerase-IIα inhibition.,  10  (1): [PMID:30774856] [10.1039/C8MD00395E]

Source

Source(1):

• Scientific Literature