N1-(((3r,5r,7r)-Adamantan-1-yl)methyl)-N5-(4-(2-(4-(3,4-dimethyl-7-oxo-2-(p-tolyl)-2,7-dihydro-6H-pyrazolo[3,4-d]pyridazin-6-yl)butanamido)ethyl)phenyl)glutaramide

ID: ALA5092661

PubChem CID: 166631170

Max Phase: Preclinical

Molecular Formula: C42H53N7O4

Molecular Weight: 719.93

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(-n2nc3c(=O)n(CCCC(=O)NCCc4ccc(NC(=O)CCCC(=O)NCC56CC7CC(CC(C7)C5)C6)cc4)nc(C)c3c2C)cc1

Standard InChI:  InChI=1S/C42H53N7O4/c1-27-9-15-35(16-10-27)49-29(3)39-28(2)46-48(41(53)40(39)47-49)19-5-8-36(50)43-18-17-30-11-13-34(14-12-30)45-38(52)7-4-6-37(51)44-26-42-23-31-20-32(24-42)22-33(21-31)25-42/h9-16,31-33H,4-8,17-26H2,1-3H3,(H,43,50)(H,44,51)(H,45,52)

Standard InChI Key:  KCLNCEAGZDHJED-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5092661

   ---

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: 719.93

Molecular Weight (Monoisotopic): 719.4159

AlogP: 6.09

#Rotatable Bonds: 15

Polar Surface Area: 140.01

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.03

CX LogD: 5.03

Aromatic Rings: 4

Heavy Atoms: 53

QED Weighted: 0.14

Np Likeness Score: -1.29

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