4-(3-((4-(1H-benzo[d]imidazol-2-yl)piperidin-1-yl)methyl)-4-fluorobenzyl)phthalazin-1(2H)-one

ID: ALA4878133

PubChem CID: 164627096

Max Phase: Preclinical

Molecular Formula: C28H26FN5O

Molecular Weight: 467.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=c1[nH]nc(Cc2ccc(F)c(CN3CCC(c4nc5ccccc5[nH]4)CC3)c2)c2ccccc12

Standard InChI:  InChI=1S/C28H26FN5O/c29-23-10-9-18(16-26-21-5-1-2-6-22(21)28(35)33-32-26)15-20(23)17-34-13-11-19(12-14-34)27-30-24-7-3-4-8-25(24)31-27/h1-10,15,19H,11-14,16-17H2,(H,30,31)(H,33,35)

Standard InChI Key:  PDFONNRIEJFTRH-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    8.2338  -17.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8239  -18.6511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2267  -19.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0439  -19.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5289  -19.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2316  -19.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9412  -19.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8168  -20.0548    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5476  -20.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1439  -19.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5593  -18.6246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1591  -17.9162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3416  -17.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3278  -19.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9295  -18.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1148  -18.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6974  -19.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1006  -20.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9140  -20.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9389  -17.1952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
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 20 21  1  0
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 19 24  1  0
 24 25  1  0
 25 26  2  0
 25 29  1  0
 26 27  1  0
 27 28  1  0
 28 30  1  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
 28 35  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4878133

   ---

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: 467.55

Molecular Weight (Monoisotopic): 467.2121

AlogP: 4.91

#Rotatable Bonds: 5

Polar Surface Area: 77.67

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.97

CX Basic pKa: 8.26

CX LogP: 4.32

CX LogD: 3.50

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.39

Np Likeness Score: -1.55

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