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

ID: ALA5094121

PubChem CID: 166632504

Max Phase: Preclinical

Molecular Formula: C36H50N6O3

Molecular Weight: 614.84

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C36H50N6O3/c1-24-10-12-30(13-11-24)42-26(3)33-25(2)39-41(35(45)34(33)40-42)16-8-9-31(43)37-14-6-4-5-7-15-38-32(44)23-36-20-27-17-28(21-36)19-29(18-27)22-36/h10-13,27-29H,4-9,14-23H2,1-3H3,(H,37,43)(H,38,44)

Standard InChI Key:  WJZDNECTVMILSV-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA5094121

   ---

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: 614.84

Molecular Weight (Monoisotopic): 614.3944

AlogP: 5.69

#Rotatable Bonds: 14

Polar Surface Area: 110.91

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.69

CX LogD: 4.69

Aromatic Rings: 3

Heavy Atoms: 45

QED Weighted: 0.23

Np Likeness Score: -1.23

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