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

ID: ALA5079726

PubChem CID: 166627288

Max Phase: Preclinical

Molecular Formula: C33H44N6O3

Molecular Weight: 572.75

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(-n2nc3c(=O)n(CCCC(=O)NCCCC(=O)NCC45CC6CC(CC(C6)C4)C5)nc(C)c3c2C)cc1

Standard InChI:  InChI=1S/C33H44N6O3/c1-21-8-10-27(11-9-21)39-23(3)30-22(2)36-38(32(42)31(30)37-39)13-5-7-28(40)34-12-4-6-29(41)35-20-33-17-24-14-25(18-33)16-26(15-24)19-33/h8-11,24-26H,4-7,12-20H2,1-3H3,(H,34,40)(H,35,41)

Standard InChI Key:  VIHAUWMUUUFTKJ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5079726

   ---

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: 572.75

Molecular Weight (Monoisotopic): 572.3475

AlogP: 4.52

#Rotatable Bonds: 11

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: 3.51

CX LogD: 3.51

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.33

Np Likeness Score: -1.35

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