N-((3s,5s,7s)-Adamantan-1-yl)-4-(3,4-dimethyl-7-oxo-2-(p-tolyl)-2,7-dihydro-6Hpyrazolo[3,4-d]pyridazin-6-yl)butanamidem

ID: ALA5089219

PubChem CID: 166634004

Max Phase: Preclinical

Molecular Formula: C28H35N5O2

Molecular Weight: 473.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(-n2nc3c(=O)n(CCCC(=O)NC45CC6CC(CC(C6)C4)C5)nc(C)c3c2C)cc1

Standard InChI:  InChI=1S/C28H35N5O2/c1-17-6-8-23(9-7-17)33-19(3)25-18(2)30-32(27(35)26(25)31-33)10-4-5-24(34)29-28-14-20-11-21(15-28)13-22(12-20)16-28/h6-9,20-22H,4-5,10-16H2,1-3H3,(H,29,34)

Standard InChI Key:  GQFAXRQKFWQLCM-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5089219

   ---

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: 473.62

Molecular Weight (Monoisotopic): 473.2791

AlogP: 4.37

#Rotatable Bonds: 6

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: 3.76

CX LogD: 3.76

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.58

Np Likeness Score: -1.61

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