4-[[3-[3,5-bis(1,3-benzodioxol-5-ylmethylene)-4-oxo-piperidine-1-carbonyl]-4-fluoro-phenyl]methyl]-2H-phthalazin-1-one

ID: ALA4637764

PubChem CID: 156011708

Max Phase: Preclinical

Molecular Formula: C37H26FN3O7

Molecular Weight: 643.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1/C(=C/c2ccc3c(c2)OCO3)CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)C/C1=C\c1ccc2c(c1)OCO2

Standard InChI:  InChI=1S/C37H26FN3O7/c38-29-8-5-23(14-30-26-3-1-2-4-27(26)36(43)40-39-30)13-28(29)37(44)41-17-24(11-21-6-9-31-33(15-21)47-19-45-31)35(42)25(18-41)12-22-7-10-32-34(16-22)48-20-46-32/h1-13,15-16H,14,17-20H2,(H,40,43)/b24-11+,25-12+

Standard InChI Key:  ZRARCIFOMAGJBW-DHSUVYDUSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4637764

   ---

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: 643.63

Molecular Weight (Monoisotopic): 643.1755

AlogP: 5.30

#Rotatable Bonds: 5

Polar Surface Area: 120.05

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.96

CX Basic pKa: ┄

CX LogP: 5.45

CX LogD: 5.45

Aromatic Rings: 5

Heavy Atoms: 48

QED Weighted: 0.26

Np Likeness Score: -0.78

References

1. Lin S, Zhang L, Zhang X, Yu Z, Huang X, Xu J, Liu Y, Chen L, Wu L..  (2020)  Synthesis of novel dual target inhibitors of PARP and HSP90 and their antitumor activities.,  28  (9): [PMID:32222339] [10.1016/j.bmc.2020.115434]

Source

Source(1):

• Scientific Literature