N-(2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)-2-((10-(4-(2-fluoro-5-((4-oxo-3,4-dihydrophthalazin-1-yl)methyl)benzoyl)piperazin-1-yl)-10-oxodecyl)amino)acetamide

ID: ALA5208955

PubChem CID: 168296355

Max Phase: Preclinical

Molecular Formula: C45H49FN8O8

Molecular Weight: 848.93

Names and Identifiers

Canonical SMILES:  O=C1CCC(N2C(=O)c3cccc(NC(=O)CNCCCCCCCCCC(=O)N4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)c3C2=O)C(=O)N1

Standard InChI:  InChI=1S/C45H49FN8O8/c46-33-17-16-28(26-35-29-11-7-8-12-30(29)41(58)51-50-35)25-32(33)43(60)53-23-21-52(22-24-53)39(57)15-6-4-2-1-3-5-9-20-47-27-38(56)48-34-14-10-13-31-40(34)45(62)54(44(31)61)36-18-19-37(55)49-42(36)59/h7-8,10-14,16-17,25,36,47H,1-6,9,15,18-24,26-27H2,(H,48,56)(H,51,58)(H,49,55,59)

Standard InChI Key:  OANIAMLFYSYIJN-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 62 68  0  0  0  0  0  0  0  0999 V2000
  -10.6052    1.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8905    2.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1786    1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1786    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8888    0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6052    1.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4641    0.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7494    1.0309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7494    1.8561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4641    2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4641    3.0939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4641   -0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7494   -0.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0346   -0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3225   -0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3225   -1.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0328   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7494   -1.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6079   -1.8570    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6079   -0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6079    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8932   -0.6190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1786   -0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4640   -0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4640   -1.4442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1786   -1.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8932   -1.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7494   -1.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0347   -1.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7494   -2.6820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3201   -1.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6055   -1.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1091   -1.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8237   -1.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5382   -1.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2530   -1.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9676   -1.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6822   -1.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3968   -1.8568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1113   -1.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8259   -1.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5406   -1.4443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552   -1.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9700   -1.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6821   -1.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6821   -2.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9719   -3.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552   -2.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2852   -1.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9548   -0.5457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1557   -0.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5721   -0.0421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3674    0.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9548    0.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3674    1.5980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1926    1.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6052    0.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1926    0.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6052    2.3127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1296    0.8835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0823   -1.5172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8259   -2.6821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  6  5  2  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  9  8  1  0
 10  9  1  0
  3 10  1  0
 10 11  2  0
  7 12  1  0
 12 13  1  0
 14 13  2  0
 15 14  1  0
 16 15  2  0
 17 16  1  0
 18 17  2  0
 13 18  1  0
 16 19  1  0
 15 20  1  0
 20 21  2  0
 20 22  1  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 22 27  1  0
 25 28  1  0
 28 29  1  0
 28 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 44 43  2  0
 45 44  1  0
 46 45  2  0
 47 46  1  0
 48 47  2  0
 43 48  1  0
 45 49  1  0
 44 51  1  0
 51 52  2  0
 54 53  1  0
 55 54  1  0
 56 55  1  0
 57 56  1  0
 58 57  1  0
 53 58  1  0
 56 59  2  0
 54 60  2  0
 49 61  2  0
 41 62  2  0
 49 50  1  0
 51 50  1  0
 50 53  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5208955

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 848.93

Molecular Weight (Monoisotopic): 848.3657

AlogP: 3.69

#Rotatable Bonds: 17

Polar Surface Area: 211.05

Molecular Species: BASE

HBA: 10

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 16

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.95

CX Basic pKa: 8.63

CX LogP: 3.29

CX LogD: 2.22

Aromatic Rings: 4

Heavy Atoms: 62

QED Weighted: 0.09

Np Likeness Score: -1.08

References

1. Pu C, Wang S, Luo D, Liu Y, Ma X, Zhang H, Yu S, Lan S, Huang Q, Deng R, He X, Li R..  (2022)  Synthesis and biological evaluation of a tumor-selective degrader of PARP1.,  69  [PMID:35780655] [10.1016/j.bmc.2022.116908]

Source

Source(1):

• Scientific Literature