4-[[4-fluoro-3-(7-methyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbonyl)phenyl]methyl]-2H-phthalazin-1-one

ID: ALA4870960

PubChem CID: 164622937

Max Phase: Preclinical

Molecular Formula: C27H22FN5O2

Molecular Weight: 467.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc2nc3n(c2c1)CCN(C(=O)c1cc(Cc2n[nH]c(=O)c4ccccc24)ccc1F)C3

Standard InChI:  InChI=1S/C27H22FN5O2/c1-16-6-9-22-24(12-16)33-11-10-32(15-25(33)29-22)27(35)20-13-17(7-8-21(20)28)14-23-18-4-2-3-5-19(18)26(34)31-30-23/h2-9,12-13H,10-11,14-15H2,1H3,(H,31,34)

Standard InChI Key:  AIPDWZSAAUJOIQ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4870960

   ---

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: 467.50

Molecular Weight (Monoisotopic): 467.1758

AlogP: 3.97

#Rotatable Bonds: 3

Polar Surface Area: 83.88

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.96

CX Basic pKa: 5.07

CX LogP: 3.76

CX LogD: 3.76

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.44

Np Likeness Score: -1.76

References

1. Shen H, Ge Y, Wang J, Li H, Xu Y, Zhu Q..  (2021)  Design, synthesis and biological evaluation of novel molecules as potent PARP-1 inhibitors.,  47  [PMID:34091044] [10.1016/j.bmcl.2021.128169]

Source

Source(1):

• Scientific Literature