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

ID: ALA5084153

PubChem CID: 166627953

Max Phase: Preclinical

Molecular Formula: C29H37N5O2

Molecular Weight: 487.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(-n2nc3c(=O)n(CCCC(=O)NCC45CC6CC(CC(C6)C4)C5)nc(C)c3c2C)cc1

Standard InChI:  InChI=1S/C29H37N5O2/c1-18-6-8-24(9-7-18)34-20(3)26-19(2)31-33(28(36)27(26)32-34)10-4-5-25(35)30-17-29-14-21-11-22(15-29)13-23(12-21)16-29/h6-9,21-23H,4-5,10-17H2,1-3H3,(H,30,35)

Standard InChI Key:  XLSMOMYXQGUITH-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 36 41  0  0  0  0  0  0  0  0999 V2000
   15.4823   -4.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1175   -3.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2791   -3.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8221   -3.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0247   -4.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5628   -3.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2765   -3.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8278   -2.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1130   -2.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5686   -2.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8740   -5.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2846   -6.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2846   -5.8937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5793   -5.4810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1651   -5.4872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9917   -7.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5793   -7.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8719   -6.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2723   -7.2638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6092   -8.0038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4169   -7.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2089   -8.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3907   -8.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9881   -9.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4027  -10.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2241  -10.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6229   -9.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0011  -10.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5793   -4.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2870   -4.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2870   -3.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9947   -3.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9947   -2.2122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7024   -3.4380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4101   -3.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9688   -8.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  6  1  0
  7  8  1  0
  3  7  1  0
  2  9  1  0
  6 10  1  0
 10  8  1  0
  8  9  1  0
 11 18  1  0
 11 14  1  0
 17 12  1  0
 12 13  2  0
 13 14  1  0
 11 15  2  0
 12 16  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 17  2  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 20 22  1  0
 25 28  1  0
 14 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35  2  1  0
 21 36  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5084153

   ---

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: 487.65

Molecular Weight (Monoisotopic): 487.2947

AlogP: 4.62

#Rotatable Bonds: 7

Polar Surface Area: 81.81

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.09

CX LogD: 4.09

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.53

Np Likeness Score: -1.47

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