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

ID: ALA4641110

PubChem CID: 156015952

Max Phase: Preclinical

Molecular Formula: C35H26FN3O5

Molecular Weight: 587.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1/C(=C/c2ccccc2O)CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)C/C1=C\c1ccccc1O

Standard InChI:  InChI=1S/C35H26FN3O5/c36-29-14-13-21(16-30-26-9-3-4-10-27(26)34(43)38-37-30)15-28(29)35(44)39-19-24(17-22-7-1-5-11-31(22)40)33(42)25(20-39)18-23-8-2-6-12-32(23)41/h1-15,17-18,40-41H,16,19-20H2,(H,38,43)/b24-17+,25-18+

Standard InChI Key:  CKYDLUROHWRZGM-WZGDJCGDSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4641110

   ---

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: 587.61

Molecular Weight (Monoisotopic): 587.1856

AlogP: 5.26

#Rotatable Bonds: 5

Polar Surface Area: 123.59

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.50

CX Basic pKa: ┄

CX LogP: 5.59

CX LogD: 5.56

Aromatic Rings: 5

Heavy Atoms: 44

QED Weighted: 0.24

Np Likeness Score: -0.86

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