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

ID: ALA5072868

PubChem CID: 166630512

Max Phase: Preclinical

Molecular Formula: C34H46N6O3

Molecular Weight: 586.78

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C34H46N6O3/c1-22-8-10-28(11-9-22)40-24(3)31-23(2)37-39(33(43)32(31)38-40)14-6-7-29(41)35-12-4-5-13-36-30(42)21-34-18-25-15-26(19-34)17-27(16-25)20-34/h8-11,25-27H,4-7,12-21H2,1-3H3,(H,35,41)(H,36,42)

Standard InChI Key:  XBIYPTIWKYAVNO-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5072868

   ---

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: 586.78

Molecular Weight (Monoisotopic): 586.3631

AlogP: 4.91

#Rotatable Bonds: 12

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: 3.80

CX LogD: 3.80

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.29

Np Likeness Score: -1.31

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