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

ID: ALA5083136

PubChem CID: 166630049

Max Phase: Preclinical

Molecular Formula: C35H48N6O3

Molecular Weight: 600.81

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C35H48N6O3/c1-23-10-12-29(13-11-23)41-25(3)32-24(2)38-40(34(44)33(32)39-41)15-7-9-30(42)36-14-6-4-5-8-31(43)37-22-35-19-26-16-27(20-35)18-28(17-26)21-35/h10-13,26-28H,4-9,14-22H2,1-3H3,(H,36,42)(H,37,43)

Standard InChI Key:  XUBGIOYTMWLCEM-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5083136

   ---

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: 600.81

Molecular Weight (Monoisotopic): 600.3788

AlogP: 5.30

#Rotatable Bonds: 13

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: 4.40

CX LogD: 4.40

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.26

Np Likeness Score: -1.23

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