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

ID: ALA4870329

PubChem CID: 164623411

Max Phase: Preclinical

Molecular Formula: C26H19ClFN5O2

Molecular Weight: 487.92

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2c(nc3ccc(Cl)cc32)C1

Standard InChI:  InChI=1S/C26H19ClFN5O2/c27-16-6-8-21-23(13-16)33-10-9-32(14-24(33)29-21)26(35)19-11-15(5-7-20(19)28)12-22-17-3-1-2-4-18(17)25(34)31-30-22/h1-8,11,13H,9-10,12,14H2,(H,31,34)

Standard InChI Key:  ABSXLCJJXPXNDB-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   17.8477  -25.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5557  -26.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5540  -24.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2626  -25.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.9634  -23.7811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9653  -27.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.7903  -26.2411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   24.1987  -28.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2014  -27.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9098  -27.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9117  -28.2820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6867  -27.2103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.1687  -27.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6913  -28.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.9746  -27.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1701  -30.0989    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
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  5 10  1  0
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 20 21  1  0
 20 22  2  0
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 24 27  1  0
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 27 30  1  0
 29 28  1  0
 28 26  2  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
 32 35  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4870329

   ---

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: 487.92

Molecular Weight (Monoisotopic): 487.1211

AlogP: 4.31

#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: 4.81

CX LogP: 3.85

CX LogD: 3.85

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.41

Np Likeness Score: -1.83

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