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

ID: ALA5084808

PubChem CID: 166632539

Max Phase: Preclinical

Molecular Formula: C36H50N6O5

Molecular Weight: 646.83

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C36H50N6O5/c1-24-6-8-30(9-7-24)42-26(3)33-25(2)39-41(35(45)34(33)40-42)12-4-5-31(43)37-10-13-46-15-16-47-14-11-38-32(44)23-36-20-27-17-28(21-36)19-29(18-27)22-36/h6-9,27-29H,4-5,10-23H2,1-3H3,(H,37,43)(H,38,44)

Standard InChI Key:  UMQUQVXKHQIGLX-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5084808

   ---

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: 646.83

Molecular Weight (Monoisotopic): 646.3843

AlogP: 4.16

#Rotatable Bonds: 16

Polar Surface Area: 129.37

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.13

CX LogD: 3.13

Aromatic Rings: 3

Heavy Atoms: 47

QED Weighted: 0.22

Np Likeness Score: -1.34

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