4-(3,4-Dimethyl-7-oxo-2-(p-tolyl)-2,7-dihydro-6H-pyrazolo-[3,4-d]pyridazin-6-yl)-N-(4-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)butyl)butanamide

ID: ALA4648416

PubChem CID: 156020745

Max Phase: Preclinical

Molecular Formula: C35H38N8O6

Molecular Weight: 666.74

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(-n2nc3c(=O)n(CCCC(=O)NCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)nc(C)c3c2C)cc1

Standard InChI:  InChI=1S/C35H38N8O6/c1-20-11-13-23(14-12-20)43-22(3)29-21(2)39-41(35(49)31(29)40-43)19-7-10-27(44)37-18-5-4-17-36-25-9-6-8-24-30(25)34(48)42(33(24)47)26-15-16-28(45)38-32(26)46/h6,8-9,11-14,26,36H,4-5,7,10,15-19H2,1-3H3,(H,37,44)(H,38,45,46)

Standard InChI Key:  QAIXUYJWVALFLV-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 49 54  0  0  0  0  0  0  0  0999 V2000
   26.8430   -6.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5524   -5.8813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.5524   -5.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.8430   -4.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1377   -5.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1378   -5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3522   -4.8015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8649   -5.4704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3521   -6.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8430   -7.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8491   -3.8259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0954   -6.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0411   -5.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6347   -4.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8116   -4.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3953   -5.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8121   -6.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6338   -6.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5739   -5.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2655   -4.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9761   -5.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6891   -4.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3998   -5.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1128   -4.6618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.3974   -5.8896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.8234   -5.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5323   -4.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2430   -5.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9508   -4.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6584   -5.0771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.3662   -4.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7807   -3.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0682   -3.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3637   -3.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7799   -4.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0728   -5.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2412   -5.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0525   -5.9642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.3853   -5.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6935   -6.4841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.1849   -5.0506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.4601   -6.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0486   -7.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4527   -8.0821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.2702   -8.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6820   -7.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2763   -6.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2314   -7.3721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.6752   -8.7973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9  5  2  0
  1 10  1  0
  4 11  2  0
  9 12  1  0
  8 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
  3 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 36  2  0
 35 32  2  0
 32 33  1  0
 33 34  2  0
 34 31  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 35  1  0
 37 40  2  0
 39 41  2  0
 38 42  1  0
 42 43  1  0
 42 47  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 43 48  2  0
 45 49  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4648416

   ---

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: 666.74

Molecular Weight (Monoisotopic): 666.2914

AlogP: 2.70

#Rotatable Bonds: 12

Polar Surface Area: 177.39

Molecular Species: NEUTRAL

HBA: 11

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.59

CX Basic pKa: 2.17

CX LogP: 2.21

CX LogD: 2.21

Aromatic Rings: 4

Heavy Atoms: 49

QED Weighted: 0.15

Np Likeness Score: -1.28

References

1. Cheng J, Li Y, Wang X, Dong G, Sheng C..  (2020)  Discovery of Novel PDEδ Degraders for the Treatment of KRAS Mutant Colorectal Cancer.,  63  (14): [PMID:32603594] [10.1021/acs.jmedchem.0c00929]

Source

Source(1):

• Scientific Literature