N-(8-(2-((3r,5r,7r)-Adamantan-1-yl)acetamido)octyl)-4-(3,4-dimethyl-7-oxo-2-(p-tolyl)-2,7-dihydro-6H-pyrazolo[3,4-d]pyridazin-6-yl)butanamide

ID: ALA5077941

PubChem CID: 166627788

Max Phase: Preclinical

Molecular Formula: C38H54N6O3

Molecular Weight: 642.89

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C38H54N6O3/c1-26-12-14-32(15-13-26)44-28(3)35-27(2)41-43(37(47)36(35)42-44)18-10-11-33(45)39-16-8-6-4-5-7-9-17-40-34(46)25-38-22-29-19-30(23-38)21-31(20-29)24-38/h12-15,29-31H,4-11,16-25H2,1-3H3,(H,39,45)(H,40,46)

Standard InChI Key:  IIACOUUIBNRTRK-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5077941

   ---

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: 642.89

Molecular Weight (Monoisotopic): 642.4257

AlogP: 6.47

#Rotatable Bonds: 16

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: 5.58

CX LogD: 5.58

Aromatic Rings: 3

Heavy Atoms: 47

QED Weighted: 0.17

Np Likeness Score: -1.18

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