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

ID: ALA4644702

PubChem CID: 156017734

Max Phase: Preclinical

Molecular Formula: C41H38FN3O9

Molecular Weight: 735.77

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(/C=C2\CN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)C/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC

Standard InChI:  InChI=1S/C41H38FN3O9/c1-49-33-17-24(18-34(50-2)38(33)53-5)13-26-21-45(22-27(37(26)46)14-25-19-35(51-3)39(54-6)36(20-25)52-4)41(48)30-15-23(11-12-31(30)42)16-32-28-9-7-8-10-29(28)40(47)44-43-32/h7-15,17-20H,16,21-22H2,1-6H3,(H,44,47)/b26-13+,27-14+

Standard InChI Key:  QYNAGEJZYJPUDU-BMNRKXRESA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4644702

   ---

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: 735.77

Molecular Weight (Monoisotopic): 735.2592

AlogP: 5.90

#Rotatable Bonds: 11

Polar Surface Area: 138.51

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.96

CX Basic pKa: ┄

CX LogP: 5.26

CX LogD: 5.25

Aromatic Rings: 5

Heavy Atoms: 54

QED Weighted: 0.16

Np Likeness Score: -0.67

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