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

ID: ALA4641362

PubChem CID: 156016263

Max Phase: Preclinical

Molecular Formula: C33H24FN5O3

Molecular Weight: 557.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1/C(=C/c2ccncc2)CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)C/C1=C\c1ccncc1

Standard InChI:  InChI=1S/C33H24FN5O3/c34-29-6-5-23(18-30-26-3-1-2-4-27(26)32(41)38-37-30)17-28(29)33(42)39-19-24(15-21-7-11-35-12-8-21)31(40)25(20-39)16-22-9-13-36-14-10-22/h1-17H,18-20H2,(H,38,41)/b24-15+,25-16+

Standard InChI Key:  GPKLKSCYHFHTDH-FEZYOMQXSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4641362

   ---

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: 557.59

Molecular Weight (Monoisotopic): 557.1863

AlogP: 4.64

#Rotatable Bonds: 5

Polar Surface Area: 108.91

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.96

CX Basic pKa: 5.35

CX LogP: 3.77

CX LogD: 3.76

Aromatic Rings: 5

Heavy Atoms: 42

QED Weighted: 0.32

Np Likeness Score: -1.04

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]

2. Hu X, Zhang J, Zhang Y, Jiao F, Wang J, Chen H, Ouyang L, Wang Y..  (2022)  Dual-target inhibitors of poly (ADP-ribose) polymerase-1 for cancer therapy: Advances, challenges, and opportunities.,  230  [PMID:34998039] [10.1016/j.ejmech.2021.114094]

Source

Source(1):

• Scientific Literature