N-(2-(2-((3r,5r,7r)-Adamantan-1-yl)acetamido)ethyl)-4-(3,4-dimethyl-7-oxo-2-(p-tolyl)-2,7-dihydro-6H-pyrazolo[3,4-d]pyridazin-6-yl)butanamide

ID: ALA5086138

PubChem CID: 166631312

Max Phase: Preclinical

Molecular Formula: C32H42N6O3

Molecular Weight: 558.73

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(-n2nc3c(=O)n(CCCC(=O)NCCNC(=O)CC45CC6CC(CC(C6)C4)C5)nc(C)c3c2C)cc1

Standard InChI:  InChI=1S/C32H42N6O3/c1-20-6-8-26(9-7-20)38-22(3)29-21(2)35-37(31(41)30(29)36-38)12-4-5-27(39)33-10-11-34-28(40)19-32-16-23-13-24(17-32)15-25(14-23)18-32/h6-9,23-25H,4-5,10-19H2,1-3H3,(H,33,39)(H,34,40)

Standard InChI Key:  HWRQWCYMPGCFAR-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 41 46  0  0  0  0  0  0  0  0999 V2000
    0.2206    3.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9351    3.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4937    3.1201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2082    3.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9227    3.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9227    2.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6372    1.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6372    1.0576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3492    0.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3514   -0.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6372   -0.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9251   -0.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9251    0.6409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2113   -0.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8011   -1.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6166   -1.4892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9567   -0.7422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0207   -2.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8468   -2.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2532   -2.9272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8346   -3.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0053   -3.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6027   -2.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2400   -4.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2440   -2.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0648    1.0514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2082    4.3576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6494    3.5325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    3.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0779    3.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    2.2953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1738    2.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7923    3.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5119    2.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2532    3.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7327    2.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9704    2.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9398    3.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4743    4.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    3.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7616    3.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  1  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
  9 10  1  0
 11 10  1  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 12 14  1  0
 15 11  2  0
 16 15  1  0
 10 17  2  0
 17 16  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21 24  1  0
 15 25  1  0
  9 26  2  0
  4 27  2  0
  2 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 32 33  1  0
 33 30  1  0
 33 34  1  0
 34 35  1  0
 36 35  1  0
 32 37  1  0
 37 36  1  0
 37 38  1  0
 38 39  1  0
 35 40  1  0
 40 39  1  0
 33 41  1  0
 39 41  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5086138

   ---

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: 558.73

Molecular Weight (Monoisotopic): 558.3318

AlogP: 4.13

#Rotatable Bonds: 10

Polar Surface Area: 110.91

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.22

CX LogD: 3.22

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.36

Np Likeness Score: -1.37

References

1. Guo M, He S, Cheng J, Li Y, Dong G, Sheng C..  (2022)  Hydrophobic Tagging-Induced Degradation of PDEδ in Colon Cancer Cells.,  13  (2.0): [PMID:35178186] [10.1021/acsmedchemlett.1c00670]

Source

Source(1):

• Scientific Literature